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Author |
Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
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Title |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
152 |
Issue |
16 |
Pages |
164116-164118 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. |
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Wos |
000531819100001 |
Publication Date |
2020-04-29 |
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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 |
0021-9606 |
ISBN |
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Additional Links  |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
10 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:169543 |
Serial |
6615 |
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Author |
Mulder, J.T.; Kirkwood, N.; De Trizio, L.; Li, C.; Bals, S.; Manna, L.; Houtepen, A.J. |
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Title |
Developing lattice matched ZnMgSe shells on InZnP quantum dots for phosphor applications |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
ACS applied nano materials |
Abbreviated Journal |
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| |
Volume |
3 |
Issue |
4 |
Pages |
3859-3867 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Indium phosphide quantum dots (QDs) have drawn attention as alternatives to cadmium- and lead-based QDs that are currently used as phosphors in lamps and displays. The main drawbacks of InP QDs are, in general, a lower photoluminescence quantum yield (PLQY), a decreased color purity, and poor chemical stability. In this research, we attempted to increase the PLQY and stability of indium phosphide QDs by developing lattice matched InP/MgSe core-shell nanoheterostructures. The choice of MgSe comes from the fact that, in theory, it has a near-perfect lattice match with InP, provided MgSe is grown in the zinc blende crystal structure, which can be achieved by alloying with zinc. To retain lattice matching, we used Zn in both the core and shell and we fabricated InZnP/ZnxMg1-xSe core/shell QDs. To identify the most suitable conditions for the shell growth, we first developed a synthesis route to ZnxMg1-xSe nanocrystals (NCs) wherein Mg is effectively incorporated. Our optimized procedure was employed for the successful growth of ZnxMg1-xSe shells around In(Zn)P QDs. The corresponding core/ shell systems exhibit PLQYs higher than those of the starting In(Zn)P QDs and, more importantly, a higher color purity upon increasing the Mg content. The results are discussed in the context of a reduced density of interface states upon using better lattice matched ZnxMg1-xSe shells. |
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Wos |
000529206200076 |
Publication Date |
2020-03-16 |
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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 |
2574-0970 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.9 |
Times cited |
22 |
Open Access |
OpenAccess |
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Notes |
; This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 766900 (testing the large-scale limit of quantum mechanics). A.J.H. acknowledges support from the European Research Council Horizon 2020 ERC Grant Agreement No. 678004 (Doping on Demand). This research is supported by the Dutch Technology Foundation TTW, which is part of The Netherlands Organization for Scientific Research (NWO) and which is partly funded by Ministry of Economic Affairs. The authors thank Wiel Evers for performing the TEM imaging and the EDX analysis. The authors also thank Lea Pasquale and Mirko Prato for their help with performing and analyzing the XPS measurements and Filippo Drago for the ICP measurements. ; |
Approved |
Most recent IF: 5.9; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:169563 |
Serial |
6482 |
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Author |
Yagmurcukardes, M.; Peeters, F.M. |
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Title |
Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
101 |
Issue |
15 |
Pages |
155205-155208 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient. |
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Wos |
000528507900003 |
Publication Date |
2020-04-24 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
49 |
Open Access |
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Notes |
; Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:169566 |
Serial |
6614 |
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Author |
Lu, Y.; Liu, Y.-X.; He, L.; Wang, L.-Y.; Liu, X.-L.; Liu, J.-W.; Li, Y.-Z.; Tian, G.; Zhao, H.; Yang, X.-H.; Liu, J.; Janiak, C.; Lenaerts, S.; Yang, X.-Y.; Su, B.-L. |
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Title |
Interfacial co-existence of oxygen and titanium vacancies in nanostructured TiO₂ for enhancement of carrier transport |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
15 |
Pages |
8364-8370 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The interfacial co-existence of oxygen and metal vacancies in metal oxide semiconductors and their highly efficient carrier transport have rarely been reported. This work reports on the co-existence of oxygen and titanium vacancies at the interface between TiO2 and rGO via a simple two-step calcination treatment. Experimental measurements show that the oxygen and titanium vacancies are formed under 550 degrees C/Ar and 350 degrees C/air calcination conditions, respectively. These oxygen and titanium vacancies significantly enhance the transport of interfacial carriers, and thus greatly improve the photocurrent performances, the apparent quantum yield, and photocatalysis such as photocatalytic H-2 production from water-splitting, photocatalytic CO2 reduction and photo-electrochemical anticorrosion of metals. A new “interfacial co-existence of oxygen and titanium vacancies” phenomenon, and its characteristics and mechanism are proposed at the atomic-/nanoscale to clarify the generation of oxygen and titanium vacancies as well as the interfacial carrier transport. |
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Wos |
000529201500029 |
Publication Date |
2020-02-26 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (51861135313, U1663225, U1662134, and 51472190), the International Science & Technology Cooperation Program of China (2015DFE52870), the Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52), the Fundamental Research Funds for the Central Universities (19lgpy113 and 19lgzd16), the Jilin Province Science and Technology Development Plan (20180101208JC) and the Hubei Provincial Natural Science Foundation of China (2016CFA033). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:169578 |
Serial |
6550 |
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Author |
Kardel, F.; Wuyts, K.; De Wael, K.; Samson, R. |
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Title |
Assessing atmospheric dry deposition via water-soluble ionic composition of roadside leaves |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal of environmental science and health : part A: toxic/hazardous substances and environmental engineering |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
This study focuses on the water-soluble ion concentrations in the washing solution of leaves of different roadside tree species at three sites in Iran to estimate the ionic composition of the dry deposition of ambient air particulates. All considered water-soluble ion concentrations were significantly higher next to the roads with high traffic density compared to the reference site with low traffic density. The PCA results showed that Ca2+, Mg2+, and originated mainly from traffic activities and geological sources, and Na+, Cl-, K+ and F- from sea salts. In addition to sea salt, K+ and F- were also originated from anthropogenic sources i.e. industrial activities, biomass burning and fluorite mining. Moreover, the concentration of the water-soluble ions depended on species and site. C. lawsoniana had significantly higher ion concentrations in its leaf washing solution compared to L. japonicum and P. brutia which indicates C. lawsoniana is the most suitable species for accumulating of atmospheric dry deposition. From our results, it can be concluded that sites with similar traffic density can have different particle loads and water-soluble ion species, and that concentrations in leaf-washing solutions depend on site conditions and species-specific leaf surface characteristics. |
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Wos |
000527821700001 |
Publication Date |
2020-04-21 |
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Abbreviated Series Title |
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Edition |
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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 |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169584 |
Serial |
6451 |
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Author |
Verlinden, G.; Janssens, G.; Gijbels, R.; van Espen, P.; Geuens, I. |
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Title |
Three-dimensional chemical characterization of complex silver halide microcrystals by scanning ion microprobe mass analysis |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
69 |
Issue |
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Pages |
3773-3779 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
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Place of Publication |
Washington, D.C. |
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Wos |
A1997XV71200019 |
Publication Date |
2002-07-26 |
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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 |
0003-2700;1520-6882; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.32; 1997 IF: 4.743 |
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Call Number |
UA @ lucian @ c:irua:16959 |
Serial |
3647 |
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Author |
Fitawok, M.B.; Derudder, B.; Minale, A.S.; Van Passel, S.; Adgo, E.; Nyssen, J. |
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Title |
Modeling the Impact of Urbanization on Land-Use Change in Bahir Dar City, Ethiopia: An Integrated Cellular Automata–Markov Chain Approach |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Land |
Abbreviated Journal |
Land |
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Volume |
9 |
Issue |
4 |
Pages |
115 |
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Keywords |
A1 Journal Article; analytical hierarchy process; cellular automata; land-use change; Markov chain; urbanization; Engineering Management (ENM) ; |
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Abstract |
The fast-paced urbanization of recent decades entails that many regions are facing seemingly uncontrolled land-use changes (LUCs) that go hand in hand with a range of environmental and socio-economic challenges. In this paper, we use an integrated cellular automata–Markov chain (CA–MC) model to analyze and predict the urban expansion of and its impact on LUC in the city of Bahir Dar, Ethiopia. To this end, the research marshals high-resolution Landsat images of 1991, 2002, 2011, and 2018. An analytical hierarchy process (AHP) method is then used to identify the biophysical and socioeconomic factors underlying the expansion in the research area. It is shown that, during the period of study, built-up areas are rapidly expanding in the face of an overall decline of the farmland and vegetation cover. Drawing on a model calibration for 2018, the research predicts the possible geographies of LUC in the Bahir Dar area for 2025, 2034, and 2045. It is predicted that the conversions of other land-use types into built-up areas will persist in the southern, southwestern, and northeastern areas of the sprawling city, which can mainly be traced back to the uneven geographies of road accessibility, proximity to the city center, and slope variables. We reflect on how our findings can be used to facilitate sustainable urban development and land-use policies in the Bahir Dar area. |
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Wos |
000533901100026 |
Publication Date |
2020-04-09 |
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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 |
2073-445X |
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 |
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Notes |
The authors would like to thank the VLIR-UOS project for funding this research through Bahir Dar University—Institutional University Cooperation (BDU-IUC) program. |
Approved |
Most recent IF: NA |
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Call Number |
ENM @ enm @c:irua:169600 |
Serial |
6381 |
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Author |
Vanrompay, H.; Buurlage, J.‐W.; Pelt, D.M.; Kumar, V.; Zhuo, X.; Liz‐Marzán, L.M.; Bals, S.; Batenburg, K.J. |
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Title |
Real‐Time Reconstruction of Arbitrary Slices for Quantitative and In Situ 3D Characterization of Nanoparticles |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Particle & Particle Systems Characterization |
Abbreviated Journal |
Part Part Syst Char |
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Volume |
37 |
Issue |
37 |
Pages |
2000073 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A detailed 3D investigation of nanoparticles at a local scale is of great importance to connect their structure and composition to their properties. Electron tomography has therefore become an important tool for the 3D characterization of nanomaterials. 3D investigations typically comprise multiple steps, including acquisition, reconstruction, and analysis/quantification. Usually, the latter two steps are performed offline, at a dedicated workstation. This sequential workflow prevents on-the-fly control of experimental parameters to improve the quality of the 3D reconstruction, to select a relevant nanoparticle for further characterization or to steer an in-situ tomography experiment. Here, we present an efficient approach to overcome these limitations, based on the real-time reconstruction of arbitrary 2D reconstructed slices through a 3D object. Implementation of this method may lead to generalized implementation of electron tomography for routine nanoparticle characterization in 3D. |
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Place of Publication |
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Wos |
000536357100001 |
Publication Date |
2020-05-29 |
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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 |
0934-0866 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1S32617N ; Fonds Wetenschappelijk Onderzoek, G026718N ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 639.073.506 016.Veni.192.235 ; H.V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). S.B acknowledges financial support by the Research Foundation Flanders (FWO grant G026718N). Financial support was provided by The Netherlands Organization for Scientific Research (NWO), project numbers 639.073.506 and 016.Veni.192.235. This project received funding as well from the European Union’s Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO). H.V. and J.-W.B contributed equally to this work.; sygma |
Approved |
Most recent IF: 2.7; 2020 IF: 4.474 |
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Call Number |
EMAT @ emat @c:irua:169704 |
Serial |
6371 |
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Author |
Fatermans, J.; den Dekker, Aj.; Müller-Caspary, K.; Gauquelin, N.; Verbeeck, J.; Van Aert, S. |
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Title |
Atom column detection from simultaneously acquired ABF and ADF STEM images |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
219 |
Issue |
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Pages |
113046 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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Abstract |
In electron microscopy, the maximum a posteriori (MAP) probability rule has been introduced as a tool to determine the most probable atomic structure from high-resolution annular dark-field (ADF) scanning transmission electron microscopy (STEM) images exhibiting low contrast-to-noise ratio (CNR). Besides ADF imaging, STEM can also be applied in the annular bright-field (ABF) regime. The ABF STEM mode allows to directly visualize light-element atomic columns in the presence of heavy columns. Typically, light-element nanomaterials are sensitive to the electron beam, limiting the incoming electron dose in order to avoid beam damage and leading to images exhibiting low CNR. Therefore, it is of interest to apply the MAP probability rule not only to ADF STEM images, but to ABF STEM images as well. In this work, the methodology of the MAP rule, which combines statistical parameter estimation theory and model-order selection, is extended to be applied to simultaneously acquired ABF and ADF STEM images. For this, an extension of the commonly used parametric models in STEM is proposed. Hereby, the effect of specimen tilt has been taken into account, since small tilts from the crystal zone axis affect, especially, ABF STEM intensities. Using simulations as well as experimental data, it is shown that the proposed methodology can be successfully used to detect light elements in the presence of heavy elements. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000594768500005 |
Publication Date |
2020-06-01 |
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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 |
0304-3991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.2 |
Times cited |
9 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (No. W.O.010.16N, No. G.0368.15N, No. G.0502.18N, EOS 30489208). This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 770887). The authors acknowledge funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 823717 – ESTEEM3. The direct electron detector (Medipix3, Quantum Detectors) was funded by the Hercules fund from the Flemish Government. K. M. C. acknowledges funding from the Initiative and Network Fund of the Helmholtz Association (Germany) under contract VH-NG-1317. The authors thank Mark Huijben from the University of Twente (Enschede, The Netherlands) for providing the LiMn2O4 sample used in section 4.2 of this study. N. G., J. V., and S. V. A. acknowledge funding from the University of Antwerp through the Concerted Research Actions (GOA) project Solarpaint and the TOP project. |
Approved |
Most recent IF: 2.2; 2020 IF: 2.843 |
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Call Number |
EMAT @ emat @c:irua:169706 |
Serial |
6373 |
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| Permanent link to this record |
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Author |
Lumbeeck, G.; Delvaux, A.; Idrissi, H.; Proost, J.; Schryvers, D. |
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Title |
Analysis of internal stress build-up during deposition of nanocrystalline Ni thin films using transmission electron microscopy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
707 |
Issue |
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Pages |
138076 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Ni thin films sputter-deposited at room temperature with varying Ar pressures were investigated with automated crystal orientation mapping in a transmission electron microscope to uncover the mechanisms controlling the internal stress build-up recorded in-situ during deposition. Large grains were found to induce behaviour similar to a stress-free nucleation layer. The measurements of grain size in most of the Ni thin films are in agreement with the island coalescence model. Low internal stress was observed at low Ar pressure and was explained by the presence of large grains. Relaxation of high internal stress was also noticed at the highest Ar pressure, which was attributed to a decrease of Σ3 twin boundary density due to a low deposition rate. The results provide insightful information to better understand the relationship between structural boundaries and the evolution of internal stress upon deposition of thin films. |
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Wos |
000539312200011 |
Publication Date |
2020-05-12 |
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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 |
This work was supported by the Hercules Foundation [Grant No. AUHA13009], the Flemish Research Fund (FWO) [Grant No. G.0365.15N], and the Flemish Strategic Initiative for Materials (SIM) under the project InterPoCo. Thin film deposition has been realised as part of the WallonHY project, funded by the Public Service of Wallonia – Department of Energy and Sustainable Building. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). |
Approved |
Most recent IF: NA |
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Call Number |
EMAT @ emat @c:irua:169708 |
Serial |
6370 |
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Author |
Duan, J.; Ma, M.; Yusupov, M.; Cordeiro, R.M.; Lu, X.; Bogaerts, A. |
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Title |
The penetration of reactive oxygen and nitrogen species across the stratum corneum |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Plasma Processes And Polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The penetration of reactive oxygen and nitrogen species (RONS) across the stratum corneum (SC) is a necessary and crucial process in many skin‐related plasma medical applications. To gain more insights into this penetration behavior, we combined experimental measurements of the permeability of dry and moist SC layers with computer simulations of model lipid membranes. We measured the permeation of relatively stable molecules, which are typically generated by plasma, namely H2O2, NO3−, and NO2−. Furthermore, we calculated the permeation free energy profiles of the major plasma‐generated RONS and their derivatives (i.e., H2O2, OH, HO2, O2, O3, NO, NO2, N2O4, HNO2, HNO3, NO2−, and NO3−) across native and oxidized SC lipid bilayers, to understand the mechanisms of RONS permeation across the SC. Our results indicate that hydrophobic RONS (i.e., NO, NO2, O2, O3, and N2O4) can translocate more easily across the SC lipid bilayer than hydrophilic RONS (i.e., H2O2, OH, HO2, HNO2, and HNO3) and ions (i.e., NO2− and NO3−) that experience much higher permeation barriers. The permeability of RONS through the SC skin lipids is enhanced when the skin is moist and the lipids are oxidized. These findings may help to understand the underlying mechanisms of plasma interaction with a biomaterial and to optimize the environmental parameters in practice in plasma medical applications. |
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Wos |
000536892900001 |
Publication Date |
2020-06-02 |
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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 |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.5 |
Times cited |
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Open Access |
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Notes |
National Natural Science Foundation of China, 51625701 51977096 ; Fonds Wetenschappelijk Onderzoek, 1200219N ; China Scholarship Council, 201806160128 ; M. Y. acknowledges the Research Foundation Flanders (FWO) for financial support (Grant No. 1200219N). This study was partially supported by the National Natural Science Foundation of China (Grant No: 51625701 and 51977096) and the China Scholarship Council (Grant No: 201806160128). All computational work was performed using the Turing HPC infrastructure at the CalcUA Core Facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA. |
Approved |
Most recent IF: 3.5; 2020 IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @c:irua:169709 |
Serial |
6372 |
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Author |
Van Dijck, J.G.; Mampuys, P.; Ching, H.Y.V.; Krishnan, D.; Baert, K.; Hauffman, T.; Verbeeck, J.; Van Doorslaer, S.; Maes, B.U.W.; Dorbec, M.; Buekenhoudt, A.; Meynen, V. |
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Title |
Synthesis – properties correlation and the unexpected role of the titania support on the Grignard surface modification |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
527 |
Issue |
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Pages |
146851-17 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
While the impact of reaction conditions on surface modification with Grignard reactants has been studied for silica supports, such information is absent for metal oxides like titania. Differences between modified titania and silica are observed, making it paramount to explore the reaction mechanism. A detailed study on the impact of the reaction conditions is reported, with a focus on the chain length of the alkyl Grignard reactant, its concentration, the reaction time and temperature, and the type of titania support. While the increase in the chain length reduces the amount of organic groups on the surface, the concentration, time and temperature show little/no influence on the modification degree. However, the type of titania support used and the percentage of amorphous phase present has a significant impact on the amount of grafted groups. Even though the temperature and concentration show no clear impact on the modification degree, they can cause changes in the surface hydroxyl population, which are thus not linked to the modification degree. Furthermore, the titania support is reduced during functionalization. This reduction dependents on the reaction temperature, the titania support and the chain length of the Grignard reactant. Similarly, this reduction is not linked to the modification degree. |
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Wos |
000564205300003 |
Publication Date |
2020-06-03 |
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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 |
6.7 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
; The FWO (Fonds Wetenschappelijk Onderzoek) is gratefully acknowledged for the VITO-FWO grant of fellow Jeroen G. Van Dijck (11W9416N) and the financial support granted in project GO12712N. The E.U. is acknowledged for H.Y. Vincent Ching's H2020-MSCA-IF (grant number 792946, iSPY). Dileep Krishnan and Johan Verbeeck acknowledge funding from GOA project “solarpaint” of the University of Antwerp. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:169722 |
Serial |
6712 |
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| Permanent link to this record |
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Author |
Capson-Tojo, G.; Batstone, D.J.; Grassino, M.; Vlaeminck, S.E.; Puyol, D.; Verstraete, W.; Kleerebezem, R.; Oehmen, A.; Ghimire, A.; Pikaar, I.; Lema, J.M.; Hülsen, T.; Grassino, M.; Hulsen, T. |
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Title |
Purple phototrophic bacteria for resource recovery : challenges and opportunities |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Biotechnology Advances |
Abbreviated Journal |
Biotechnol Adv |
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Volume |
43 |
Issue |
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Pages |
107567-27 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Sustainable development is driving a rapid focus shift in the wastewater and organic waste treatment sectors, from a “removal and disposal” approach towards the recovery and reuse of water, energy and materials (e.g. carbon or nutrients). Purple phototrophic bacteria (PPB) are receiving increasing attention due to their capability of growing photoheterotrophically under anaerobic conditions. Using light as energy source, PPB can simultaneously assimilate carbon and nutrients at high efficiencies (with biomass yields close to unity (1 g CODbiomass·g CODremoved−1)), facilitating the maximum recovery of these resources as different value-added products. The effective use of infrared light enables selective PPB enrichment in non-sterile conditions, without competition with other phototrophs such as microalgae if ultraviolet-visible wavelengths are filtered. This review reunites results systematically gathered from over 177 scientific articles, aiming at producing generalized conclusions. The most critical aspects of PPB-based production and valorisation processes are addressed, including: (i) the identification of the main challenges and potentials of different growth strategies, (ii) a critical analysis of the production of value-added compounds, (iii) a comparison of the different value-added products, (iv) insights into the general challenges and opportunities and (v) recommendations for future research and development towards practical implementation. To date, most of the work has not been executed under real-life conditions, relevant for full-scale application. With the savings in wastewater discharge due to removal of organics, nitrogen and phosphorus as an important economic driver, priorities must go to using PPB-enriched cultures and real waste matrices. The costs associated with artificial illumination, followed by centrifugal harvesting/dewatering and drying, are estimated to be 1.9, 0.3–2.2 and 0.1–0.3 $·kgdry biomass−1. At present, these costs are likely to exceed revenues. Future research efforts must be carried out outdoors, using sunlight as energy source. The growth of bulk biomass on relatively clean wastewater streams (e.g. from food processing) and its utilization as a protein-rich feed (e.g. to replace fishmeal, 1.5–2.0 $·kg−1) appears as a promising valorisation route. |
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Wos |
000572355300007 |
Publication Date |
2020-05-26 |
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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 |
0734-9750 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16 |
Times cited |
6 |
Open Access |
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Notes |
; Tim Hulsen acknowledges The Queensland Government, GHD, Ridley, Aquatec Maxcon and Ingham for financial support as part of an Advanced Queensland Industry Fellowship (061-2018). This project is supported by Meat and Livestock Australia through funding from the Australian Government Department of Agriculture, Water and the Environment (Australia; RnD4Profit-16-03-002) as part of its Rural R&D for Profit program and the partners. Gabriel Capson-Tojo is grateful to the Xunta de Galicia (Spain) for his postdoctoral fellowship (ED481B-2018/017). The authors acknowledge Eucalyp, Freepick, Good Ware, Nhor Phai, photo3idea_studio, smalllikea and Smashicons for the icons used (taken from www.flaticon.com). ; |
Approved |
Most recent IF: 16; 2020 IF: 10.597 |
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Call Number |
UA @ admin @ c:irua:169736 |
Serial |
6588 |
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Author |
Bafekry, A. |
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Title |
Graphene-like BC₆N single-layer: tunable electronic and magnetic properties via thickness, gating, topological defects, and adatom/molecule |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physica E-Low-Dimensional Systems & Nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
118 |
Issue |
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Pages |
113850-15 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By using density functional theory-based first-principles calculations, we investigate the structural, electronic, optical, and transport properties of pristine single-layer BC6N. Under different external actions and functionalization. Increasing the thickness of the structure results in a decrease of the band gap. Applying a perpendicular electric field decreases the band gap and a semiconductor-to-topological insulator transition is revealed. Uniaxial and biaxial strains of +8% result in a semiconductor-to-metal transition. Nanoribbons of BC6N having zigzag edge with even (odd) values of widths, become metal (semiconductor), while the armchair edge nanoribbons exhibit robust semiconducting behavior. In addition, we systematically investigate the effect of surface adatom and molecule, substitutional impurity and defect engineering on the electronic properties of single-layer BC6N and found transitions from metal to half-metal, to ferromagnetic metal, to dilute magnetic semiconductor, and even to spin-glass semiconductor. Furthermore we found that, topological defects including vacancies and Stone–Wales type, induce magnetism in single-layer BC6N. |
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Wos |
000515321700032 |
Publication Date |
2019-12-04 |
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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 |
1386-9477 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
30 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.3; 2020 IF: 2.221 |
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Call Number |
UA @ admin @ c:irua:169750 |
Serial |
6530 |
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Author |
Bafekry, A.; Stampfl, C.; Peeters, F.M. |
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Title |
Dirac half-metallicity of thin PdCl₃ nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties |
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 |
213-215 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices. |
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Wos |
000562795700001 |
Publication Date |
2020-01-14 |
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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 |
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 |
26 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). We are thankful for comments by Sevil Sarikurt from the department of physics in Dokuz Eylul University. In addition, we acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
UA @ admin @ c:irua:169751 |
Serial |
6483 |
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Author |
Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X. |
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Title |
ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Materials today energy |
Abbreviated Journal |
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Volume |
16 |
Issue |
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Pages |
Unsp 100392-8 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems. |
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Wos |
000539083500049 |
Publication Date |
2020-02-21 |
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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 |
2468-6069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.3 |
Times cited |
13 |
Open Access |
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Notes |
; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 9.3; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:169752 |
Serial |
6655 |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. |
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Title |
Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
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Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers. |
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Wos |
000543344800001 |
Publication Date |
2020-04-07 |
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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 |
0022-3727 |
ISBN |
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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 |
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Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:169754 |
Serial |
6651 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
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Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
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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 |
000546391600032 |
Publication Date |
2020-05-28 |
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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 |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
11.9 |
Times cited |
20 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
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| |
Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M. |
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| |
Title |
Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
32 |
Issue |
35 |
Pages |
355504-355508 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices. |
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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 |
000539375800001 |
Publication Date |
2020-04-29 |
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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 |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.7 |
Times cited |
37 |
Open Access |
|
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Notes |
; This work was supported by the National Research Foundation of Korea(NRF) Grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). In addition, this work was supported by the Flemish Science Foundation (FW0-Vl). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:169756 |
Serial |
6616 |
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| Permanent link to this record |
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Author |
Vanrompay, H. |
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Title |
Toward fast and dose efficient electron tomography |
Type |
Doctoral thesis |
| |
Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
207 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Abstract |
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Publication Date |
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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 |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169852 |
Serial |
6632 |
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| Permanent link to this record |
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Author |
Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Wang, J.; Verbeeck, J.; Blom, F.; Koster, G.; Houwman, E.P.; Rijnders, G. |
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Title |
Interfacial dielectric layer as an origin of polarization fatigue in ferroelectric capacitors |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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| |
Volume |
10 |
Issue |
1 |
Pages |
7310 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Origins of polarization fatigue in ferroelectric capacitors under electric field cycling still remain unclear. Here, we experimentally identify origins of polarization fatigue in ferroelectric PbZr0.52Ti0.48O3 (PZT) thin-film capacitors by investigating their fatigue behaviours and interface structures. The PZT layers are epitaxially grown on SrRuO3-buffered SrTiO3 substrates by a pulsed laser deposition (PLD), and the capacitor top-electrodes are various, including SrRuO3 (SRO) made by in-situ PLD, Pt by in-situ PLD (Pt-inPLD) and ex-situ sputtering (Pt-sputtered). We found that fatigue behaviour of the capacitor is directly related to the top-electrode/PZT interface structure. The Pt-sputtered/PZT/SRO capacitor has a thin defective layer at the top interface and shows early fatigue while the Pt-inPLD/PZT/SRO and SRO/PZT/SRO capacitor have clean top-interfaces and show much more fatigue resistance. The defective dielectric layer at the Pt-sputtered/PZT interface mainly contains carbon contaminants, which form during the capacitor ex-situ fabrication. Removal of this dielectric layer significantly delays the fatigue onset. Our results clearly indicate that dielectric layer at ferroelectric capacitor interfaces is the main origin of polarization fatigue, as previously proposed in the charge injection model. |
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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 |
000559953800003 |
Publication Date |
2020-04-30 |
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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 |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
; The authors acknowledge the financial support of the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
EMAT @ emat @c:irua:169865 |
Serial |
6374 |
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| Permanent link to this record |
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Author |
Van Loon, J.; De Jong, M.; De Wael, K.; Du Bois, E. |
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Title |
Transposing testing from lab to on-site environment : a case of cocaine powder sampling |
Type |
P3 Proceeding |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development |
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Abstract |
This paper reports on the transition process to convert a specific lab technique to the on-site, real-life environment. Bringing a lab test to an on-site environment involves many difficulties regarding to the context, people skills and environmental support. Within this project, a case about sampling for an electrochemical measurement, was investigated as a basis to reason upon some general conclusions related to the process of transposing lab-tests to an on-site environment. The current lab test was analysed and compared with a focus group discussion with future users. Based on the findings, assumptions for the new sampling technique in the specific case were formulated. New low-tech methods to achieve the sampling were extensively tested and verified. Starting from this chosen case an argumentation was set up to generalise the conclusions, by reasoning on other cases of products that already passed this transition to the field. Based on a comparison, we could discuss that the selected parameters related to impact of the context environment, of the people that should handle the tests, related to the reasons for transposing the technology, and related to the technology that will be transposed to the on-site environment, were of importance of almost all cases and can therefore be considered as context-independent and related to the transfer to on-site testing. |
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Place of Publication |
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Wos |
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Publication Date |
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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 |
978-94-6384-131-3 |
Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169896 |
Serial |
6637 |
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| Permanent link to this record |
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Author |
Mendonça, C.D.; Rahemi, V.; Hereijgers, J.; Breugelmans, T.; Machado, S.A.S.; De Wael, K. |
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Title |
Integration of a photoelectrochemical cell in a flow system for quantification of 4-aminophenol with titanium dioxide |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Electrochemistry Communications |
Abbreviated Journal |
Electrochem Commun |
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Volume |
117 |
Issue |
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Pages |
106767-5 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
The photoelectrochemical quantification of phenolic compounds such as hydroquinone (HQ) and 4-aminophenol (4-AP) is accomplished by integrating a photoelectrochemical cell into a flow injection analysis (FIA) setup. It is a well-known fact that during the electroanalysis of phenolic compounds, the electrode surface is susceptible to poisoning. However, electrode fouling can be reduced significantly by using the FIA system with periodic washing of the electrode. Reactive oxygen species (ROS), which are generated on the surface of TiO2 under UV light, can oxidize phenolic compounds such as 4-AP. The oxidized form of 4-AP is reduced back at the electrode surface, generating a measurable signal proportional to its concentration. The factors influencing the perfor-mance of the sensor, such as flow rate, applied potential for back reduction and pH, are investigated in detail. In the concentration range 0.0125-1.0 mu M, a linear correlation between the photocurrent and the concentration of 4-AP was observed with a sensitivity of 0.6 A M-1 cm(-2) and a limit of detection of 18 nM. A straightforward analytical methodology for the on-site, highly sensitive and low-cost quantification of phenolic compounds is presented, based on the use of TiO2 in a photoelectrochemical flow cell. |
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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 |
000552618700004 |
Publication Date |
2020-06-13 |
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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 |
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Series Issue |
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Edition |
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ISSN |
1388-2481; 1873-1902 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.4 |
Times cited |
1 |
Open Access |
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Notes |
; The authors thank FAPESP funding for the fellowship to Camila D. Mendonca (Grant #2018/13724-0) and FWO funding (grant 12T4219N and 28761) for the postdoctoral fellowship to Dr. Vanoushe Rahemi and Dr. Jonas Hereijgers. ; |
Approved |
Most recent IF: 5.4; 2020 IF: 4.396 |
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Call Number |
UA @ admin @ c:irua:169924 |
Serial |
6547 |
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Author |
Larrain, M.; Van Passel, S.; Thomassen, G.; Kresovic, U.; Alderweireldt, N.; Moerman, E.; Billen, P. |
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Title |
Economic performance of pyrolysis of mixed plastic waste: Open-loop versus closed-loop recycling |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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Volume |
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Issue |
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Pages |
122442 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
In recent decades new recycling technologies for mixed plastic waste have emerged. In pyrolysis, the polymer chains are thermally broken (pyrolyzed) to obtain hydrocarbon materials of different molecular weights such as naphtha, oil or waxes, whose yields can be controlled by varying the reaction parameters. Naphtha represents a closed-loop recycling process as it is a feedstock for (poly)olefins; while the co-production of waxes, having several applications in e.g. the construction industry, exemplifies an open-loop recycling process. This paper compares the economic performance of the pyrolysis of mixed polyolefin waste in a closed-loop and open-loop scheme, including a probabilistic approach to the most important variables. From an economic perspective, open-loop pyrolysis as presented outperforms closed-loop recycling, due to the high prices of wax. However, the results present a high dispersion caused by the volatility of the prices of crude oil and its derivates. Considering the current oil price projections, our case study analysis showed that for open-loop recycling there is a future probability of almost a 98 % of observing positive results and around 57 % of probability in the case of closed-loop recycling, under the assumptions made. Yet, in a future scenario where decarbonized electricity would decrease oil prices, the probability of a positive outcome reduces to 57 % for the open-loop case and to less than 8 % in the case of closed-loop recycling. To make these pathways attractive to investors, the nameplate capacity should be at least 70 kt/year for open-loop recycling and 115 kt/year for closed-loop recycling. A 120 kt/year plant should operate minimally at 80 % of its capacity for open-loop recycling, while closed-loop recycling would demand running close to maximum capacity. Security of feedstock supply therefore is required. |
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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 |
000579071300078 |
Publication Date |
2020-05-28 |
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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 |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
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Notes |
This work was supported by the VLAIO Catalisti-ICON project MATTER (Mechanical and Thermochemical Recycling of mixed plastic waste; project HBC.2018.0262). |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
ENM @ enm @c:irua:170005 |
Serial |
6385 |
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| Permanent link to this record |
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Author |
Larrain, M.; Van Passel, S.; Thomassen, G.; Kresovic, U.; Alderweireldt, N.; Moerman, E.; Billen, P. |
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Title |
Economic performance of pyrolysis of mixed plastic waste: Open-loop versus closed-loop recycling |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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Volume |
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Issue |
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Pages |
122442 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
In recent decades new recycling technologies for mixed plastic waste have emerged. In pyrolysis, the polymer chains are thermally broken (pyrolyzed) to obtain hydrocarbon materials of different molecular weights such as naphtha, oil or waxes, whose yields can be controlled by varying the reaction parameters. Naphtha represents a closed-loop recycling process as it is a feedstock for (poly)olefins; while the co-production of waxes, having several applications in e.g. the construction industry, exemplifies an open-loop recycling process. This paper compares the economic performance of the pyrolysis of mixed polyolefin waste in a closed-loop and open-loop scheme, including a probabilistic approach to the most important variables. From an economic perspective, open-loop pyrolysis as presented outperforms closed-loop recycling, due to the high prices of wax. However, the results present a high dispersion caused by the volatility of the prices of crude oil and its derivates. Considering the current oil price projections, our case study analysis showed that for open-loop recycling there is a future probability of almost a 98 % of observing positive results and around 57 % of probability in the case of closed-loop recycling, under the assumptions made. Yet, in a future scenario where decarbonized electricity would decrease oil prices, the probability of a positive outcome reduces to 57 % for the open-loop case and to less than 8 % in the case of closed-loop recycling. To make these pathways attractive to investors, the nameplate capacity should be at least 70 kt/year for open-loop recycling and 115 kt/year for closed-loop recycling. A 120 kt/year plant should operate minimally at 80 % of its capacity for open-loop recycling, while closed-loop recycling would demand running close to maximum capacity. Security of feedstock supply therefore is required. |
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Wos |
000579071300078 |
Publication Date |
2020-05-28 |
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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 |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
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Notes |
This work was supported by the VLAIO Catalisti-ICON project MATTER (Mechanical and Thermochemical Recycling of mixed plastic waste; project HBC.2018.0262). |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
ENM @ enm @c:irua:170005 |
Serial |
6386 |
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Author |
Hillen, M.; Legrand, S.; Dirkx, Y.; Janssens, K.; van der Snickt, G.; Caen, J.; Steenackers, G. |
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Title |
Cluster analysis of IR thermography data for differentiating glass types in historical leaded-glass windows |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Sciences-Basel |
Abbreviated Journal |
Appl Sci-Basel |
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Volume |
10 |
Issue |
12 |
Pages |
4255-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Antwerp Cultural Heritage Sciences (ARCHES); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Infrared thermography is a fast, non-destructive and contactless testing technique which is increasingly used in heritage science. The aim of this study was to assess the ability of infrared thermography, in combination with a data clustering approach, to differentiate between the different types of historical glass that were included in a colorless leaded-glass windows during previous restoration interventions. Inspection of the thermograms and the application of two data mining techniques on the thermal data, i.e., k-means clustering and hierarchical clustering, allowed identifying different groups of window panes that show a different thermal behavior. Both clustering approaches arrive at similar groupings of the glass with a clear separation of three types. However, the lead cames that hold the glass panes appear to have a substantial impact on the thermal behavior of the surrounding glass, thus preventing classification of the smallest glass panes. For the larger panes, this was not a critical issue as the center of the glass remained unaffected. Subtle visual color differences between panes, implying a variation in coloring metal ions, was not always distinguished by IRT. Nevertheless, data clustering assisted infrared thermography shows potential as an efficient and swift method for documenting the material intervention history of leaded-glass windows during or in preparation of conservation treatments. |
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Corporate Author |
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Place of Publication |
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Wos |
000549351800001 |
Publication Date |
2020-06-22 |
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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 |
2076-3417 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.7; 2020 IF: 1.679 |
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Call Number |
UA @ admin @ c:irua:170012 |
Serial |
7674 |
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Author |
Milagres de Oliveira, T. |
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Title |
Three-dimensional characterisation of nanomaterials : from model-like systems to real nanostructures |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
230 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Wos |
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Abbreviated Series Title |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170020 |
Serial |
6627 |
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Author |
Seuntjens, D.; Carvajal Arroyo, J.M.; Van Tendeloo, M.; Chatzigiannidou, I.; Molina, J.; Nop, S.; Boon, N.; Vlaeminck, S.E. |
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Title |
Mainstream partial nitritation/anammox with integrated fixed-film activated sludge : combined aeration and floc retention time control strategies limit nitrate production |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
314 |
Issue |
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Pages |
123711-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Implementation of mainstream partial nitritation/anammox (PN/A) can lead to more sustainable and cost-effective sewage treatment. For mainstream PN/A reactor, an integrated fixed-film activated sludge (IFAS) was operated (26 °C). The effects of floccular aerobic sludge retention time (AerSRT_floc), a novel aeration strategy, and N-loading rate were tested to optimize the operational strategy. The best performance was observed with a low, but sufficient AerSRTfloc (~7d) and continuous aeration with two alternating dissolved oxygen setpoints: 10 min at 0.07–0.13 mg O2 L−1 and 5 min at 0.27–0.43 mg O2 L−1. Nitrogen removal rates were 122 ± 23 mg N L−1 d−1, and removal efficiencies 73 ± 13%. These conditions enabled flocs to act as nitrite sources while the carriers were nitrite sinks, with low abundance of nitrite oxidizing bacteria. The operational strategies in the source-sink framework can serve as a guideline for successful operation of mainstream PN/A reactors. |
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Wos |
000558601200004 |
Publication Date |
2020-06-24 |
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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 |
11.4 |
Times cited |
3 |
Open Access |
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Notes |
; D.S. was supported by a Ph.D. grant from the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWTVlaanderen, SB-131769). M.V.T. was supported by a Ph.D. SB Fellowship from the Research Foundation -Flanders (FWO-Vlaanderen, 1S03218N). ; |
Approved |
Most recent IF: 11.4; 2020 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:170054 |
Serial |
6559 |
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Author |
Tschulkow, M.; Compernolle, T.; Van den Bosch, S.; Van Aelst, J.; Storms, I.; Van Dael, M.; Van den Bossche, G.; Sels, B.; Van Passel, S. |
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Title |
Integrated techno-economic assessment of a biorefinery process: The high-end valorization of the lignocellulosic fraction in wood streams |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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Volume |
266 |
Issue |
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Pages |
122022 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
A new lignin-first biorefinery with a reductive catalytic fractionation process, which targets the valorization of the lignin and the carbohydrate fraction into higher value end-products, is currently being designed. To identify the various R&D drivers for projects with a low technology readiness level (TRL), we developed an integrated techno-economic assessment (TEA) that directly integrates the results of lab studies with economic costs and benefits. Furthermore, different linkages are made to upstream wood availability and downstream demand to understand its fit into existing wood value chains. By making the relations across the wood value chain explicit within the integrated TEA, we find that the scale of the plant, the feedstock-specific output quantities, and output prices highly determine the economic feasibility. Furthermore, this detailed analysis reveals the importance of assessing different types of feedstock. If only virgin wood is available as feedstock, minimum capacity levels between 190 and 234 kilotons per year are needed for the investment to be profitable. Waste wood proves to be the most profitable feedstock with an NPV of M€ 59 and an IRR of 26%. Using only waste wood as feedstock makes the investment profitable at a lower capacity level of 80 kilotons per year and economic shocks can be absorbed. Based on these results we show that an integrated and detailed TEA is indispensable to define future development paths for early-stage, innovative technologies. |
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Wos |
000573461000008 |
Publication Date |
2020-05-07 |
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Series Editor |
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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 |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
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Notes |
This project has received funding from the Research FoundationFlanders (FWO)-SBO BIOWOOD project. Tine Compernolle thanksthe (FWO) for funding her postdoctoral mandate with Grantnumber 12M7417N. G. V.d.B. acknowledges funding from FISCH-ICON project MAIA. J.V.A. and S.V.d.B acknowledge Flanders Inno-vation&Entrepreneurship (VLAIO) for their innovation mandate. |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
ENM @ enm @c:irua:170069 |
Serial |
6383 |
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Author |
Sharafi, L.; Zarafshani, K.; Keshavarz, M.; Azadi, H.; Van Passel, S. |
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Title |
Drought risk assessment: Towards drought early warning system and sustainable environment in western Iran |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Ecological Indicators |
Abbreviated Journal |
Ecological Indicators |
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Volume |
114 |
Issue |
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Pages |
106276 |
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Keywords |
A1 Journal Article; Drought; Early warning system; Risk management; Vulnerability; Environmental risk; Resilient farming; Engineering Management (ENM) ; |
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Abstract |
Prolonged drought is considered as a creeping natural hazard, which has created a financial burden and unsustainable environment in Iran. Moreover, the effect of drought phenomenon in rural areas is more extensive, causing significant challenges to the rural economy in general and agricultural production in particular. A common strategy to manage drought is based on crisis management (ex-ante). However, for effective drought management, risk management seems to be more in line with drought early warning systems. This quantitative study used risk assessment, which is the function of two elements such as hazard (SPI and SDI indices) and vulnerability (exposure, sensitivity, and adaptive capacity). This study aims to build the foundations for drought early warning systems in limited resource areas such as Kermanshah Township in the northwestern part of Iran. The population of this study comprised of wheat farmers in which 293 farmers were selected using multistage cluster sampling method. In the next step, the drought risk map for Kermanshah Township was developed, which revealed that the majority of villages are at intense environmental risk. The result of this study has implications for drought management practitioners. For example, the results can aid policymakers in the design of an early warning system in order to reduce risk and thus empower farmers toward resilient farming. |
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Wos |
000559966500006 |
Publication Date |
2020-04-09 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1470160X |
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 |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
ENM @ enm @c:irua:170071 |
Serial |
6380 |
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