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Author |
Ryabova, A.S.; Istomin, S.Y.; Dosaev, K.A.; Bonnefont, A.; Hadermann, J.; Arkharova, N.A.; Orekhov, A.S.; Sena, R.P.; Saveleva, V.A.; Kerangueven, G.; Antipov, E., V.; Savinova, E.R.; Tsirlina, G.A. |
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Title |
Mn₂O₃ oxide with bixbyite structure for the electrochemical oxygen reduction reaction in alkaline media : highly active if properly manipulated |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Electrochimica Acta |
Abbreviated Journal |
Electrochim Acta |
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Volume |
367 |
Issue |
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Pages |
137378 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We consider compositional and structural factors which can affect the activity of bixbyite alpha-Mn2O3 towards the oxygen reduction reaction (ORR) and the stability of this oxide in alkaline solution. We compare electrochemistry of undoped, Fe and Al-doped alpha-Mn2O3 with bixbyite structure and braunite Mn7SiO12 having bixbyite-related crystal structure, using the rotating disk electrode (RDE), the rotating ring-disk electrode (RRDE), and cyclic voltammetry (CV) techniques. All manganese oxides under study are stable in the potential range between the ORR onset and ca. 0.7 V vs. Reversible Hydrogen Electrode (RHE). It is found that any changes introduced in the bixbyite structure and/or composition of alpha-Mn2O3 lead to an activity drop in both the oxygen reduction and hydrogen peroxide reactions in this potential interval. For the hydrogen peroxide reduction reaction these modifications also result in a change in the nature of the rate-determining step. The obtained results confirm that due to its unique crystalline structure undoped alpha-Mn2O3 is the most ORR active (among currently available) Mn oxide catalyst and favor the assumption of the key role of the (111) surface of alpha-Mn2O3 in the very high activity of this material towards the ORR. (C) 2020 Elsevier Ltd. All rights reserved. |
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Wos  |
000607621500013 |
Publication Date |
2020-10-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0013-4686 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.798 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.798 |
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Call Number |
UA @ admin @ c:irua:176080 |
Serial |
6731 |
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Author |
Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J. |
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Title |
Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
117 |
Issue |
26 |
Pages |
262903 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined. |
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Wos |
000608049700003 |
Publication Date |
2020-12-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:176053 |
Serial |
6766 |
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Author |
Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V. |
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Title |
Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
541 |
Issue |
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Pages |
148490 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000608492900003 |
Publication Date |
2020-11-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:176067 |
Serial |
6728 |
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Author |
Do, N.H.; Pham, H.H.; Le, T.M.; Lauwaert, J.; Diels, L.; Verberckmoes, A.; Do, N.H.N.; Tran, V.T.; Le, P.K. |
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Title |
The novel method to reduce the silica content in lignin recovered from black liquor originating from rice straw |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
10 |
Issue |
1 |
Pages |
21263 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Difficulties in the production of lignin from rice straw because of high silica content in the recovered lignin reduce its recovery yield and applications as bio-fuel and aromatic chemicals. Therefore, the objective of this study is to develop a novel method to reduce the silica content in lignin from rice straw more effectively and selectively. The method is established by monitoring the precipitation behavior as well as the chemical structure of precipitate by single-stage acidification at different pH values of black liquor collected from the alkaline treatment of rice straw. The result illustrates the significant influence of pH on the physical and chemical properties of the precipitate and the supernatant. The simple two-step acidification of the black liquor at pilot-scale by sulfuric acid 20w/v% is applied to recover lignin at pH 9 and pH 3 and gives a percentage of silica removal as high as 94.38%. Following the developed process, the high-quality lignin could be produced from abundant rice straw at the industrial-scale. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000608856300027 |
Publication Date |
2020-12-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
UA @ admin @ c:irua:176054 |
Serial |
8655 |
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Author |
Castanheiro, A.; Wuyts, K.; Hofman, J.; Nuyts, G.; De Wael, K.; Samson, R. |
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Title |
Morphological and elemental characterization of leaf-deposited particulate matter from different source types : a microscopic investigation |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Environmental Science And Pollution Research |
Abbreviated Journal |
Environ Sci Pollut R |
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Volume |
28 |
Issue |
20 |
Pages |
25716-25732 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Particulate matter (PM) deposition on urban green enables the collection of particulate pollution from a diversity of contexts, and insight into the physico-chemical profiles of PM is key for identifying main polluting sources. This study reports on the morphological and elemental characterization of PM2-10 deposited on ivy leaves from five different environments (forest, rural, roadside, train, industry) in the region of Antwerp, Belgium. Ca. 40,000 leaf-deposited particles were thoroughly investigated by particle-based analysis using scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM/EDX) and their physico-chemical characteristics were explored for PM source apportionment purposes. The size distribution of all deposited particles was biased towards small-sized PM, with 32% of the particles smaller than 2.5 mu m (PM2.5) and median diameters of 2.80-3.09 mu m. The source type influenced both the particles' size and morphology (aspect ratio and shape), with roadside particles being overall the smallest in size and the most spherical. While forest and rural elemental profiles were associated with natural PM, the industry particles revealed the highest anthropogenic metal input. PM2-10 profiles for roadside and train sites were rather comparable and only distinguishable when evaluating the fine (2-2.5 mu m) and coarse (2.5-10 mu m) PM fractions separately, which enabled the identification of a larger contribution of combustion-derived particles (small, circular, Fe-enriched) at the roadside compared to the train. Random forest prediction model classified the source type correctly for 61-85% of the leaf-deposited PM. The still modest classification accuracy denotes the influence of regional background PM and demands for additional fingerprinting techniques to facilitate source apportionment. Nonetheless, the obtained results demonstrate the utility of leaf particle-based analysis to fingerprint and pinpoint source-specific PM, particularly when considering both the composition and size of leaf-deposited particles. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000609067300006 |
Publication Date |
2021-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0944-1344; 1614-7499 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.741 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.741 |
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Call Number |
UA @ admin @ c:irua:176082 |
Serial |
8282 |
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Author |
Shi, P.; Yu, K.; Niinemets, Ü.; Gielis, J. |
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Title |
Can leaf shape be represented by the ratio of leaf width to length? Evidence from nine species of Magnolia and Michelia (Magnoliaceae) |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Forests |
Abbreviated Journal |
Forests |
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Volume |
12 |
Issue |
1 |
Pages |
41 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Leaf shape is closely related to economics of leaf support and leaf functions, including light interception, water use, and CO2 uptake, so correct quantification of leaf shape is helpful for studies of leaf structure/function relationships. There are some extant indices for quantifying leaf shape, including the leaf width/length ratio (W/L), leaf shape fractal dimension (FD), leaf dissection index, leaf roundness index, standardized bilateral symmetrical index, etc. W/L ratio is the simplest to calculate, and recent studies have shown the importance of the W/L ratio in explaining the scaling exponent of leaf dry mass vs. leaf surface area and that of leaf surface area vs. leaf length. Nevertheless, whether the W/L ratio could reflect sufficient geometrical information of leaf shape has been not tested. The FD might be the most accurate measure for the complexity of leaf shape because it can characterize the extent of the self-similarity and other planar geometrical features of leaf shape. However, it is unknown how strongly different indices of leaf shape complexity correlate with each other, especially whether W/L ratio and FD are highly correlated. In this study, the leaves of nine Magnoliaceae species (>140 leaves for each species) were chosen for the study. We calculated the FD value for each leaf using the box-counting approach, and measured leaf fresh mass, surface area, perimeter, length, and width. We found that FD is significantly correlated to the W/L ratio and leaf length. However, the correlation between FD and the W/L ratio was far stronger than that between FD and leaf length for each of the nine species. There were no strong correlations between FD and other leaf characteristics, including leaf area, ratio of leaf perimeter to area, fresh mass, ratio of leaf fresh mass to area, and leaf roundness index. Given the strong correlation between FD and W/L, we suggest that the simpler index, W/L ratio, can provide sufficient information of leaf shape for similarly-shaped leaves. Future studies are needed to characterize the relationships among FD and W/L in leaves with strongly varying shape, e.g., in highly dissected leaves. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000611074700001 |
Publication Date |
2020-12-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1999-4907 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.951 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 1.951 |
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Call Number |
UA @ admin @ c:irua:174473 |
Serial |
7572 |
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Author |
Alloul, A.; Muys, M.; Hertoghs, N.; Kerckhof, F.-M.; Vlaeminck, S.E. |
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Title |
Cocultivating aerobic heterotrophs and purple bacteria for microbial protein in sequential photo- and chemotrophic reactors |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
319 |
Issue |
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Pages |
124192 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Aerobic heterotrophic bacteria (AHB) and purple non-sulfur bacteria (PNSB) are typically explored as two separate types of microbial protein, yet their properties as respectively a bulk and added-value feed ingredient make them appealing for combined use. The feasibility of cocultivation in a sequential photo- and chemotrophic approach was investigated. First, mapping the chemotrophic growth kinetics for four Rhodobacter, Rhodopseudomonas and Rhodospirillum species on different carbon sources showed a preference for fructose (µmax 2.4–3.9 d−1 28 °C; protein 36–59%DW). Secondly, a continuous photobioreactor inoculated with Rhodobacter capsulatus (VFA as C-source) delivered the starter culture for an aerobic batch reactor (fructose as C-source). This two-stage system showed an improved nutritional quality compared to AHB production: higher protein content (45–71%DW), more attractive amino/fatty acid profile and contained up to 10% PNSB. The findings strengthen protein production with cocultures and might enable the implementation of the technology for resource recovery on streams such as wastewater. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000613136600013 |
Publication Date |
2020-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.651 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:171766 |
Serial |
7677 |
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Author |
Lauriks, T.; Longo, R.; Baetens, D.; Derudi, M.; Parente, A.; Bellemans, A.; van Beeck, J.; Denys, S. |
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Title |
Application of improved CFD modeling for prediction and mitigation of traffic-related air pollution hotspots in a realistic urban street |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Atmospheric Environment |
Abbreviated Journal |
Atmos Environ |
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Volume |
246 |
Issue |
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Pages |
118127 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The correct prediction of air pollutants dispersed in urban areas is of paramount importance to safety, public health and a sustainable environment. Vehicular traffic is one of the main sources of nitrogen oxides (NO ) and particulate matter (PM), strongly related to human morbidity and mortality. In this study, the pollutant level and distribution in a section of one of the main road arteries of Antwerp (Belgium, Europe) are analyzed. The assessment is performed through computational fluid dynamics (CFD), acknowledged as a powerful tool to predict and study dispersion phenomena in complex atmospheric environments. The two main traffic lanes are modeled as emitting sources and the surrounding area is explicitly depicted. A Reynolds-averaged Navier–Stokes (RANS) approach specific for Atmospheric Boundary Layer (ABL) simulations is employed. After a validation on a wind tunnel urban canyon test case, the dispersion within the canopy of two relevant urban pollutants, nitrogen dioxide (NO) and particulate matter with an aerodynamic diameter smaller than 10 m (PM10), is studied. An experimental field campaign led to the availability of wind velocity and direction data, as well as PM10 concentrations in some key locations within the urban canyon. To accurately predict the concentration field, a relevant dispersion parameter, the turbulent Schmidt number, , is prescribed as a locally variable quantity. The pollutant distributions in the area of interest – exhibiting strong heterogeneity – are finally demonstrated, considering one of the most frequent and concerning wind directions. Possible local remedial measures are conceptualized, investigated and implemented and their outcomes are directly compared. A major goal is, by realistically reproducing the district of interest, to identify the locations inside this intricate urban canyon where the pollutants are stagnating and to analyze which solution acts as best mitigation measure. It is demonstrated that removal by electrostatic precipitation (ESP), an active measure, and by enhancing the dilution process through wind catchers, a passive measure, are effective for local pollutant removal in a realistic urban canyon. It is also demonstrated that the applied ABL methodology resolves some well known problems in ABL dispersion modeling. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000613550100003 |
Publication Date |
2020-12-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1352-2310 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.629 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.629 |
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Call Number |
UA @ admin @ c:irua:173917 |
Serial |
7477 |
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Author |
Alloul, A.; Spanoghe, J.; Machado, D.; Vlaeminck, S.E. |
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Title |
Unlocking the genomic potential of aerobes and phototrophs for the production of nutritious and palatable microbial food without arable land or fossil fuels |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Microbial biotechnology |
Abbreviated Journal |
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Volume |
15 |
Issue |
1 |
Pages |
6-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The increasing world population and living standards urgently necessitate the transition towards a sustainable food system. One solution is microbial protein, i.e. using microbial biomass as alternative protein source for human nutrition, particularly based on renewable electron and carbon sources that do not require arable land. Upcoming green electrification and carbon capture initiatives enable this, yielding new routes to H2, CO2 and CO2-derived compounds like methane, methanol, formic- and acetic acid. Aerobic hydrogenotrophs, methylotrophs, acetotrophs and microalgae are the usual suspects for nutritious and palatable biomass production on these compounds. Interestingly, these compounds are largely un(der)explored for purple non-sulfur bacteria, even though these microbes may be suitable for growing aerobically and phototrophically on these substrates. Currently, selecting the best strains, metabolisms and cultivation conditions for nutritious and palatable microbial food mainly starts from empirical growth experiments, and mostly does not stretch beyond bulk protein. We propose a more target-driven and efficient approach starting from the genome-embedded potential to tuning towards, for instance, essential amino- and fatty acids, vitamins, taste,... Genome-scale metabolic models combined with flux balance analysis will facilitate this, narrowing down experimental variations and enabling to get the most out of the 'best' combinations of strain and electron and carbon sources. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000613868600001 |
Publication Date |
2021-02-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1751-7915 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.7 |
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Call Number |
UA @ admin @ c:irua:176174 |
Serial |
7225 |
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| Permanent link to this record |
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Author |
Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S. |
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Title |
Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
21 |
Pages |
11609-11616 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000614615900022 |
Publication Date |
2020-05-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
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| |
Notes |
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Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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| |
Call Number |
UA @ admin @ c:irua:176187 |
Serial |
7852 |
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| Permanent link to this record |
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Author |
Yin, L.; Juneja, R.; Lindsay, L.; Pandey, T.; Parker, D.S. |
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Title |
Semihard iron-based permanent-magnet materials |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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| |
Volume |
15 |
Issue |
2 |
Pages |
024012 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000614707800002 |
Publication Date |
2021-02-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.808 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.808 |
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| |
Call Number |
UA @ admin @ c:irua:176624 |
Serial |
6734 |
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| Permanent link to this record |
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Author |
Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. |
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| |
Title |
Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Coordination Chemistry Reviews |
Abbreviated Journal |
Coordin Chem Rev |
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| |
Volume |
430 |
Issue |
|
Pages |
213655 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000615299000008 |
Publication Date |
2020-12-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0010-8545 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.324 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 13.324 |
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| |
Call Number |
UA @ admin @ c:irua:176731 |
Serial |
6715 |
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| Permanent link to this record |
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Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. |
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Title |
Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
295 |
Issue |
|
Pages |
121914 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000615711800013 |
Publication Date |
2020-12-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.299 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 2.299 |
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| |
Call Number |
UA @ admin @ c:irua:176663 |
Serial |
6739 |
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| Permanent link to this record |
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Author |
Osella, S.; Knippenberg, S. |
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Title |
Laurdan as a molecular rotor in biological environments |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
ACS applied bio materials |
Abbreviated Journal |
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| |
Volume |
2 |
Issue |
12 |
Pages |
5769-5778 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Laurdan is one of the most used fluorescent probes for lipid membrane phase recognition. Despite its wide use for optical techniques and its versatility as a solvatochromic probe, little is known regarding its use as molecular rotor, for which clear evidence is found in the current study. Although recent computational and experimental studies suggest the existence of two stable conformations of laurdan in different membrane phases, it is difficult to experimentally probe their prevalence. By means of multiscale computational approaches, we prove now that this information can be obtained through the optical properties of the two conformers, ranging from one-photon absorption over two-photon absorption to the first hyperpolarizability. Fluorescence decay and anisotropy analyses are performed as well and stress the importance of laurdan's conformational versatility. As a molecular rotor and with reference to the distinct properties of its conformers, laurdan can be used to probe biochemical processes that change the lipid orders in cell membranes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000616372300047 |
Publication Date |
2019-11-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2576-6422 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:180356 |
Serial |
8166 |
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| Permanent link to this record |
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Author |
Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. |
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Title |
Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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| |
Volume |
93 |
Issue |
4 |
Pages |
2394-2402 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
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| |
Abstract |
The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000618089100063 |
Publication Date |
2021-01-04 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
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| |
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.32 |
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| |
Call Number |
UA @ admin @ c:irua:176206 |
Serial |
7864 |
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| Permanent link to this record |
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Author |
Cui, W.; Hu, Z.-Y.; Unocic, R.R.; Van Tendeloo, G.; Sang, X. |
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Title |
Atomic defects, functional groups and properties in MXenes |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chinese Chemical Letters |
Abbreviated Journal |
Chinese Chem Lett |
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| |
Volume |
32 |
Issue |
1 |
Pages |
339-344 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties (e.g., electron transport, Li' adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000618541800057 |
Publication Date |
2020-04-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1001-8417 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.932 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 1.932 |
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| |
Call Number |
UA @ admin @ c:irua:177568 |
Serial |
6777 |
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| Permanent link to this record |
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Author |
Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L. |
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Title |
Defect-limited thermal conductivity in MoS₂ |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical review materials |
Abbreviated Journal |
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| |
Volume |
4 |
Issue |
1 |
Pages |
014004-14009 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000619240000001 |
Publication Date |
2020-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.4 |
Times cited |
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Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.4; 2020 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:190510 |
Serial |
7757 |
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| Permanent link to this record |
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Author |
Samaee, V.; Dupraz, M.; Pardoen, T.; VAn Swygenhoven, H.; Schryvers, D.; Idrissi, H. |
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Title |
Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
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Volume |
12 |
Issue |
1 |
Pages |
962 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between single arm dislocation sources (SASs), often present in nanotwinned FCC metals, and CTB are still not well understood. Here, quantitative in-situ transmission electron microscopy (TEM) observations of these mechanisms under tensile loading are performed on submicron Ni bi-crystal. We report that the absorption of curved screw dislocations at the CTB leads to the formation of constriction nodes connecting pairs of twinning dislocations at the CTB plane in agreement with large scale 3D atomistic simulations. The coordinated motion of the twinning dislocation pairs due to the presence of the nodes leads to a unique CTB sliding mechanism, which plays an important role in initiating the fracture process at a CTB ledge. TEM observations of the interactions between non-screw dislocations and the CTB highlight the importance of the synergy between the repulsive force of the CTB and the back stress from SASs when the interactions occur in small volumes. Interactions of dislocations with coherent twin boundaries contribute to strength and ductility in metals, but investigating the interaction mechanisms is challenging. Here the authors unravel these mechanisms through quantitative in-situ transmission electron microscopy observations in nickel bi-crystal samples under tensile loading. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000620142700024 |
Publication Date |
2021-02-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.124 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 12.124 |
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| |
Call Number |
UA @ admin @ c:irua:176680 |
Serial |
6722 |
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| Permanent link to this record |
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Author |
Demiroglu, I.; Sevik, C. |
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Title |
Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
8 |
Pages |
085430 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000620346100007 |
Publication Date |
2021-02-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:176671 |
Serial |
7956 |
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| Permanent link to this record |
| |
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| |
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Author |
Li, C.-F.; Zhao, K.; Liao, X.; Hu, Z.-Y.; Zhang, L.; Zhao, Y.; Mu, S.; Li, Y.; Li, Y.; Van Tendeloo, G.; Sun, C. |
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Title |
Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
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| |
Volume |
36 |
Issue |
|
Pages |
115-122 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The irreversible release of the lattice oxygen in layered cathodes is one of the major degradation mechanisms of lithium ion batteries, which accounts for a number of battery failures including the voltage/capacity fade, loss of cation ions and detachment of the primary particles, etc. Oxygen release is generally attributed to the stepwise thermodynamic controlled phase transitions from the layered to spinel and rock salt phases. Here, we report a strong kinetic effect from the mobility of cation ions, whose migration barrier can be significantly modulated by the phase epitaxy at the degrading interface. It ends up with a clear oxygen release heterogeneity and completely different reaction pathways between the thin and thick areas, as well as the interparticle valence boundaries, both of which widely exist in the mainstream cathode design with the secondary agglomerates. This work unveils the origin of the heterogenous oxygen release in the layered cathodes. It also sheds light on the rational design of cathode materials with enhanced oxygen stability by suppressing the cation migration. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000620584300009 |
Publication Date |
2020-12-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:176654 |
Serial |
6730 |
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| Permanent link to this record |
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Author |
Zhao, H.; Li, C.-F.; Yong, X.; Kumar, P.; Palma, B.; Hu, Z.-Y.; Van Tendeloo, G.; Siahrostami, S.; Larter, S.; Zheng, D.; Wang, S.; Chen, Z.; Kibria, M.G.; Hu, J. |
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Title |
Coproduction of hydrogen and lactic acid from glucose photocatalysis on band-engineered Zn1-xCdxS homojunction |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
iScience |
Abbreviated Journal |
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| |
Volume |
24 |
Issue |
2 |
Pages |
102109 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Photocatalytic transformation of biomass into value-added chemicals coupled with co-production of hydrogen provides an explicit route to trap sunlight into the chemical bonds. Here, we demonstrate a rational design of Zn1-xCdxS solidsolution homojunction photocatalyst with a pseudo-periodic cubic zinc blende (ZB) and hexagonal wurtzite (WZ) structure for efficient glucose conversion to simultaneously produce hydrogen and lactic acid. The optimized Zn0.6Cd0.4S catalyst consists of a twinning superlattice, has a tuned bandgap, and displays excellent efficiency with respect to hydrogen generation (690 +/- 27.6 mu mol.h(-1).g(cat).(-1)), glucose conversion (similar to 90%), and lactic acid selectivity (similar to 87%) without any co-catalyst under visible light irradiation. The periodic WZ/ZB phase in twinning superlattice facilitates better charge separation, while superoxide radical (center dot O-2(-)) and photogenerated holes drive the glucose transformation and water oxidation reactions, respectively. This work demonstrates that rational photocatalyst design could realize an efficient and concomitant production of hydrogen and value-added chemicals from glucose photocatalysis. |
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Place of Publication |
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Wos |
000621266700080 |
Publication Date |
2021-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2589-0042 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:176744 |
Serial |
6720 |
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| Permanent link to this record |
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Author |
Kashiwar, A.; Hahn, H.; Kubel, C. |
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Title |
In situ TEM observation of cooperative grain rotations and the Bauschinger effect in nanocrystalline palladium |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
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| |
Volume |
11 |
Issue |
2 |
Pages |
432 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
We report on cooperative grain rotation accompanied by a strong Bauschinger effect in nanocrystalline (nc) palladium thin film. A thin film of nc Pd was subjected to cyclic loading-unloading using in situ TEM nanomechanics, and the evolving microstructural characteristics were investigated with ADF-STEM imaging and quantitative ACOM-STEM analysis. ADF-STEM imaging revealed a partially reversible rotation of nanosized grains with a strong out-of-plane component during cyclic loading-unloading experiments. Sets of neighboring grains were shown to rotate cooperatively, one after the other, with increasing/decreasing strain. ACOM-STEM in conjunction with these experiments provided information on the crystallographic orientation of the rotating grains at different strain levels. Local Nye tensor analysis showed significantly different geometrically necessary dislocation (GND) density evolution within grains in close proximity, confirming a locally heterogeneous deformation response. The GND density analysis revealed the formation of dislocation pile-ups at grain boundaries (GBs), indicating the generation of back stresses during unloading. A statistical analysis of the orientation changes of individual grains showed the rotation of most grains without global texture development, which fits to both dislocation- and GB sliding-based mechanisms. Overall, our quantitative in situ experimental approach explores the roles of these different deformation mechanisms operating in nanocrystalline metals during cyclic loading. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000622951500001 |
Publication Date |
2021-02-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.553 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.553 |
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Call Number |
UA @ admin @ c:irua:176770 |
Serial |
6729 |
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| Permanent link to this record |
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Author |
Quintero-Coronel, D.A.; Lenis-Rodas, Y.A.; Corredor, L.A.; Perreault, P.; Gonzalez-Quiroga, A. |
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Title |
Thermochemical conversion of coal and biomass blends in a top-lit updraft fixed bed reactor : experimental assessment of the ignition front propagation velocity |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Energy |
Abbreviated Journal |
Energy |
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| |
Volume |
220 |
Issue |
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Pages |
119702-119710 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Co-thermochemical conversion of coal and biomass can potentially decrease the use of fossil carbon and pollutant emissions. This work presents experimental results for the so-called top-lit updraft fixed bed reactor, in which the ignition front starts at the top and propagates downward while the gas product flows upwards. The study focuses on the ignition front propagation velocity for the co-thermochemical conversion of palm kernel shell and high-volatile bituminous coal. Within the range of assessed air superficial velocities, the process occurred under gasification and near stoichiometric conditions. Under gasification conditions increasing coal particle size from 7.1 to 22 mm decreased ignition front velocity by around 26% regardless of the coal volume percentage. Furthermore, increasing coal volume percentage and decreasing coal particle size result in product gas with higher energy content. For the operation near stoichiometric conditions, increasing coal volume percentage from 10 to 30% negatively affected the ignition front velocity directly proportional to its particle size. Additional experiments confirmed a linear dependence of ignition front velocity on air superficial velocity. Further steps in the development of the top-lit updraft technology are implementing continuous solids feeding and variable cross-sectional area and optimizing coal particle size distribution. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000623087300003 |
Publication Date |
2020-12-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0360-5442 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.52 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.52 |
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Call Number |
UA @ admin @ c:irua:175861 |
Serial |
8664 |
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| Permanent link to this record |
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Author |
Bahrami, F.; Hammad, M.; Fivel, M.; Huet, B.; D'Haese, C.; Ding, L.; Nysten, B.; Idrissi, H.; Raskin, J.P.; Pardoen, T. |
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Title |
Single layer graphene controlled surface and bulk indentation plasticity in copper |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
International Journal Of Plasticity |
Abbreviated Journal |
Int J Plasticity |
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Volume |
138 |
Issue |
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Pages |
102936 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The impact of graphene reinforcement on the mechanical properties of metals has been a subject of intense investigation over the last decade in surface applications to mitigate the impact of tribological loadings or for strengthening purposes when dispersed into a bulk material. Here, the effect on the plastic indentation response of a single graphene layer grown on copper is analyzed for two configurations: one with graphene at the surface, the other with graphene sandwiched under a 100 nm thick copper cap layer. Nanoindentation under both displacement and load control conditions show both earlier and shorter pop-in excursions compared to systems without graphene. Atomic force microscopy reveals much smoother pile-ups with no slip traces in the presence of a surface graphene layer. The configuration with the intercalated graphene layer appears as an ideal elementary system to address bulk hardening mechanisms by indentation testing. Transmission electron microscopy (TEM) cross-sections below indents show more diffuse and homogeneous dislocation activity in the presence of graphene. 3D dislocation dynamics simulations allow unraveling of the origin of these 3D complex phenomena and prove that the collective dislocation mechanisms are dominantly controlled by the strong back stress caused by the graphene barrier. These results provide a quantitative understanding of the impact of graphene on dislocation mechanisms for both surface and bulk applications, but with an impact that is not as large as anticipated from other studies or general literature claims. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000623869800001 |
Publication Date |
2021-01-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0749-6419 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.702 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.702 |
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Call Number |
UA @ admin @ c:irua:176729 |
Serial |
6735 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
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Title |
Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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Volume |
32 |
Issue |
21 |
Pages |
215702 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000624531500001 |
Publication Date |
2020-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ admin @ c:irua:176648 |
Serial |
6740 |
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| Permanent link to this record |
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Author |
Schram, J.; Parrilla, M.; Sleegers, N.; Van Durme, F.; van den Berg, J.; van Nuijs, A.L.N.; De Wael, K. |
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Title |
Electrochemical profiling and liquid chromatography–mass spectrometry characterization of synthetic cathinones : from methodology to detection in forensic samples |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Drug Testing And Analysis |
Abbreviated Journal |
Drug Test Anal |
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Volume |
13 |
Issue |
7 |
Pages |
1282-1294 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
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Abstract |
The emergence of new psychoactive drugs in the market demands rapid and accurate tools for the on‐site classification of illegal and legal compounds with similar structures. Herein, a novel method for the classification of synthetic cathinones (SC) is presented based on their electrochemical profile. First, the electrochemical profile of five common SC (i.e., mephedrone, ethcathinone, methylone, butylone and 4‐chloro‐alpha‐pyrrolidinovalerophenone) is collected to build calibration curves using square wave voltammetry on graphite screen‐printed electrodes (SPE). Second, the elucidation of the oxidation pathways, obtained by liquid chromatography‐high resolution mass spectrometry, allows the pairing of the oxidation products to the SC electrochemical profile, providing a selective and robust classification. Additionally, the effect of common adulterants and illicit drugs on the electrochemical profile of the SC is explored. Interestingly, a cathodic pretreatment of the SPE allows the selective detection of each SC in presence of electroactive adulterants. Finally, the electrochemical approach is validated with gas‐chromatography‐mass spectrometry by analyzing 26 confiscated samples from seizures and illegal webshops. Overall, the electrochemical method exhibits a successful classification of SC including structural derivatives, a crucial attribute in an ever‐diversifying drug market. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000624902500001 |
Publication Date |
2021-02-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1942-7603; 1942-7611 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.469 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.469 |
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Call Number |
UA @ admin @ c:irua:175583 |
Serial |
7863 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. |
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Title |
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
8 |
Pages |
4865-4873 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000625306100038 |
Publication Date |
2021-02-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:177659 |
Serial |
6986 |
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| Permanent link to this record |
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Author |
Maso, L.; Trande, M.; Liberi, S.; Moro, G.; Daems, E.; Linciano, S.; Sobott, F.; Covaceuszach, S.; Cassetta, A.; Fasolato, S.; Moretto, L.M.; De Wael, K.; Cendron, L.; Angelini, A. |
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Title |
Unveiling the binding mode of perfluorooctanoic acid to human serum albumin |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Protein Science |
Abbreviated Journal |
Protein Sci |
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Volume |
30 |
Issue |
4 |
Pages |
830-841 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Perfluorooctanoic acid (PFOA) is a toxic compound that is absorbed and distributed throughout the body by noncovalent binding to serum proteins such as human serum albumin (hSA). Though the interaction between PFOA and hSA has been already assessed using various analytical techniques, a high resolution and detailed analysis of the binding mode is still lacking. We report here the crystal structure of hSA in complex with PFOA and a medium-chain saturated fatty acid (FA). A total of eight distinct binding sites, four occupied by PFOAs and four by FAs, have been identified. In solution binding studies confirmed the 4:1 PFOA-hSA stoichiometry and revealed the presence of one high and three low affinity binding sites. Competition experiments with known hSA-binding drugs allowed locating the high affinity binding site in sub-domain IIIA. The elucidation of the molecular basis of the interaction between PFOA and hSA might provide not only a better assessment of the absorption and elimination mechanisms of these compounds in vivo but also have implications for the development of novel molecular receptors for diagnostic and biotechnological applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000625392600001 |
Publication Date |
2021-02-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0961-8368 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.523 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.523 |
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Call Number |
UA @ admin @ c:irua:176725 |
Serial |
8714 |
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| Permanent link to this record |
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Author |
Kummamuru, N.B.; Perreault, P.; Lenaerts, S. |
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Title |
A new generalized empirical correlation for predicting methane hydrate equilibrium conditions in pure water |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Industrial & Engineering Chemistry Research |
Abbreviated Journal |
Ind Eng Chem Res |
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Volume |
60 |
Issue |
8 |
Pages |
3474-3483 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
This work contributes to a new generalized empirical correlation for predicting methane (CH4) hydrate equilibrium conditions in pure water. Unlike the conventional thermodynamic approach that involves complex reckoning, the proposed empirical equation is developed by regressing 215 experimental data points from the literature and validating with 45 data points for predicting methane hydrate equilibrium conditions in pure water. The new correlation is proposed for a temperature and pressure range of 273.2–303.48 K and 2.63–72.26 MPa, respectively. The accuracy and performance of the proposed correlation is quantitatively evaluated using statistical error analysis. The proposed correlation was able to estimate CH4 hydrate equilibrium conditions satisfactorily with an R2 of 0.99987. The overall error analysis for the proposed correlation shows fair agreement with the experimental data reported within the literature. Concurrently, the new correlation showed better performance in predicting equilibrium conditions compared to those calculated by other empirical correlations available in the literature within the investigated range. In addition, the proposed empirical equation is also checked to evaluate its efficacy in fitting each set of experimental binary/ternary methane hydrates (BTMH) and binary hydrogen hydrates (BHH) for an accurate representation of equilibrium data over a wide range of composition, pressure, and temperature conditions. A maximum percentage deviation of 0.58% and 0.24% was observed between experimental and calculated equilibrium conditions for BTMH and BHH, respectively. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000626326200017 |
Publication Date |
2021-02-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0888-5885; 1520-5045 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.843 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.843 |
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Call Number |
UA @ admin @ c:irua:175862 |
Serial |
7394 |
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| Permanent link to this record |
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Author |
Wang, W.; Butterworth, T.; Bogaerts, A. |
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Title |
Plasma propagation in a single bead DBD reactor at different dielectric constants : insights from fluid modelling |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
21 |
Pages |
214004 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Packed bed dielectric barrier discharge (PB-DBD) plasma reactors are very promising for various plasma catalysis applications, but the exact mechanisms of plasma-catalyst interaction are far from understood, because the plasma discharge and catalyst/packing properties are mutually dependent. To better understand the effect of packing dielectric material on the electrical plasma properties, we study here a single bead DBD plasma reactor operating in dry air, with beads of different dielectric constant and for different applied voltages, by means of fluid modelling validated by optical imaging experiments. Our study reveals that the plasma in the single bead DBD reactor can manifest itself in two different modalities, i.e. (a) polar discharges at the bead poles in contact with the electrodes, and (b) a streamer discharge caused by surface ionization waves, which bridges the gas gap. Beads with high dielectric constant result in localised electric field enhancement and hence yield a reduction of the applied voltage required for plasma production. At low applied voltage, the discharge appears as polar discharges between the bead and the electrodes, and upon higher voltage it undergoes a transition into a bridging streamer discharge. The transition voltage to the streamer mode rises for beads with higher dielectric constant. These observations are important for plasma catalysis applications. A higher dielectric constant yields a higher electric field and thus higher average electron energy and density, giving rise to more reactive species, but it also yields a confined discharge near the contact points of packing beads, limiting the interaction area between the catalyst and the active plasma species. In addition, our model reveals that the dielectric bead behaves as a capacitor and traps charges, which can explain the significant occurrence of partial discharging in PB-DBDs and non-parallelogram shaped Lissajous plots. Hence, equivalent circuit modelling of PB-DBDs should take into account the role of packing beads in charge trapping as a capacitor. |
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Wos |
000626451000001 |
Publication Date |
2021-02-23 |
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0022-3727 |
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UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
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Not_Open_Access |
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Most recent IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:177571 |
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6772 |
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