| Records |
| Author |
Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. |
| Title |
DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
34 |
Pages |
18673-18683 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000693413400013 |
Publication Date |
2021-08-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access  |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:181538 |
Serial |
7805 |
| Permanent link to this record |
| |
|
| |
| Author |
Muhammad, S.; Wuyts, K.; De Wael, K.; Samson, R. |
| Title |
Does leaf micro-morphology influence the recognition of particles on SEM images? |
Type |
A3 Journal article |
| Year |
2021 |
Publication |
International Journal of Environmental Pollution and Remediation |
Abbreviated Journal |
|
| Volume |
9 |
Issue |
|
Pages |
22-37 |
| Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Scanning electron microscopy (SEM) remains a popular approach to determine the shape, size, density and elemental composition of particles collected on leaf surfaces, but the effect of leaf micro-morphology on particle counts is not very well known. In this study, leaves of sixteen urban plant species were examined for particle density in June and September 2016 using SEM. The investigated plant species differed in leaf micro-morphology involving trichomes, raised stomata, epicuticular wax crystals and convex epidermal cells forming deep grooves between cells. The particle density on leaves of the investigated plant species was estimated by particle size fraction and leaf side. Particle density was significantly higher on the adaxial (AD) leaf side compared to the abaxial (AB) leaf side and higher for fine-particles than coarse-particles. The effect of trichome density on particle density of the AB and the AD leaf side was indicated to be significant and positive for both coarse and fine-particles in June but not in September. The successive repeated measurements elucidated that features constructing the topography of a leaf surface such as trichomes, stomata, and epidermal cells frequently contributed towards the edge enhancement effect, resulting in exaggerated particle counts. Besides, the mechanical drift contributed to the disparity in particle density measurements. Lastly, the reduction in particle density between successive measurements were imputed on the charging effect. These results enable us to suggest that in addition to characterization of micro-morphological features on a leaf surface, SEM will continue to be a useful approach for determining the particle: shape, size, elemental composition and density of the deposited particles. Nonetheless, the disparity in particle density measurements can occur due to abnormal particle recognition. Based on the results of September, we recommend that within-session successive repeated measurements (~ n ≥ 5) need to be performed to remove measurement uncertainties and obtain reliable quantitative data of particle counts using SEM. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
|
Publication Date |
2021-09-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:181797 |
Serial |
7822 |
| Permanent link to this record |
| |
|
| |
| Author |
Niklas, K.J.; Shi, P.; Gielis, J.; Schrader, J.; Niinemets, U. |
| Title |
Editorial: leaf functional traits : ecological and evolutionary implications |
Type |
Editorial |
| Year |
2023 |
Publication |
Frontiers in plant science |
Abbreviated Journal |
|
| Volume |
14 |
Issue |
|
Pages |
1169558-5 |
| Keywords |
Editorial; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000964122500001 |
Publication Date |
2023-03-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1664-462x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.6 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.6; 2023 IF: 4.298 |
| Call Number |
UA @ admin @ c:irua:196076 |
Serial |
7834 |
| Permanent link to this record |
| |
|
| |
| Author |
Yildiz, A.; Chouki, T.; Atli, A.; Harb, M.; Verbruggen, S.W.; Ninakanti, R.; Emin, S. |
| Title |
Efficient iron phosphide catalyst as a counter electrode in dye-sensitized solar cells |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
10 |
Pages |
10618-10626 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Developing an efficient material as a counter electrode (CE) with excellent catalytic activity, intrinsic stability, and low cost is essential for the commercial application of dye-sensitized solar cells (DSSCs). Transition metal phosphides have been demonstrated as outstanding multifunctional catalysts in a broad range of energy conversion technologies. Here, we exploited different phases of iron phosphide as CEs in DSSCs with an I–/I3–-based electrolyte. Solvothermal synthesis using a triphenylphosphine precursor as a phosphorus source allows to grow a Fe2P phase at 300 °C and a FeP phase at 350 °C. The obtained iron phosphide catalysts were coated on fluorine-doped tin oxide substrates and heat-treated at 450 °C under an inert gas atmosphere. The solar-to-current conversion efficiency of the solar cells assembled with the Fe2P material reached 3.96 ± 0.06%, which is comparable to the device assembled with a platinum (Pt) CE. DFT calculations support the experimental observations and explain the fundamental origin behind the improved performance of Fe2P compared to FeP. These results indicate that the Fe2P catalyst exhibits excellent performance along with desired stability to be deployed as an efficient Pt-free alternative in DSSCs. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000711236300022 |
Publication Date |
2021-10-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:181953 |
Serial |
7853 |
| Permanent link to this record |
| |
|
| |
| Author |
Mirbagheri, N.; Campos, R.; Ferapontova, E.E. |
| Title |
Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Chemelectrochem |
Abbreviated Journal |
Chemelectrochem |
| Volume |
8 |
Issue |
9 |
Pages |
1632-1641 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000664219100012 |
Publication Date |
2021-04-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.136 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.136 |
| Call Number |
UA @ admin @ c:irua:179719 |
Serial |
7859 |
| Permanent link to this record |
| |
|
| |
| Author |
Moiseeva, E.O.; Trashin, S.; Korostei, Y.S.; Khan, S.U.; Kosov, A.D.; De Wael, K.; Dubinina, T.V.; Tomilova, L.G. |
| Title |
Electrochemical and spectroelectrochemical studies of tert-butyl-substituted aluminum phthalocyanine |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Polyhedron |
Abbreviated Journal |
Polyhedron |
| Volume |
200 |
Issue |
|
Pages |
115136 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Tetra-tert-butylphthalocyanine aluminum (III) chloride was studied by voltammetric and potential-resolved spectroelectrochemical methods in a non-coordinating solvent o-dichlorobenzene. Five redox transitions were found including two oxidation waves at 0.18 and 0.90 V and three reduction waves at −1.28, −1.65, and −2.63 V vs. Fc+/Fc. Electrochemical reversibility of the first oxidation and reduction processes was assessed by using the diagnostic criteria of cyclic voltammetry. First comprehensive spectroelectrochemical characterization of oxidation of the aluminum phthalocyanine is reported. Moreover, potential-resolved spectroelectrochemical titration revealed strong influence of aggregation on the UV–vis spectra and the half-wave potentials of the first oxidation transition and disclosed the presence of the partially oxidized complex in the initial solution, which noticeably affected the spectrum of the neutral form. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000640386000006 |
Publication Date |
2021-03-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0277-5387 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.926 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 1.926 |
| Call Number |
UA @ admin @ c:irua:176389 |
Serial |
7860 |
| Permanent link to this record |
| |
|
| |
| Author |
Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R. |
| Title |
Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Frontiers In Chemistry |
Abbreviated Journal |
Front Chem |
| Volume |
9 |
Issue |
|
Pages |
641147 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000634708900001 |
Publication Date |
2021-03-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2296-2646 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.994 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.994 |
| Call Number |
UA @ admin @ c:irua:177704 |
Serial |
7861 |
| Permanent link to this record |
| |
|
| |
| Author |
De Paepe, J.; Clauwaert, P.; Gritti, M.C.; Ganigue, R.; Sas, B.; Vlaeminck, S.E.; Rabaey, K. |
| Title |
Electrochemical in situ pH control enables chemical-free full urine nitrification with concomitant nitrate extraction |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Environmental Science & Technology |
Abbreviated Journal |
Environ Sci Technol |
| Volume |
55 |
Issue |
12 |
Pages |
8287-8298 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Urine is a valuable resource for nutrient recovery. Stabilization is, however, recommended to prevent urea hydrolysis and the associated risk for ammonia volatilization, uncontrolled precipitation, and malodor. This can be achieved by alkalinization and subsequent biological conversion of urea and ammonia into nitrate (nitrification) and organics into CO2. Yet, without pH control, the extent of nitrification is limited as a result of insufficient alkalinity. This study explored the feasibility of an integrated electrochemical cell to obtain on-demand hydroxide production through water reduction at the cathode, compensating for the acidification caused by nitritation, thereby enabling full nitrification. To deal with the inherent variability of the urine influent composition and bioprocess, the electrochemical cell was steered via a controller, modulating the current based on the pH in the bioreactor. This provided a reliable and innovative alternative to base addition, enabling full nitrification while avoiding the use of chemicals, the logistics associated with base storage and dosing, and the associated increase in salinity. Moreover, the electrochemical cell could be used as an in situ extraction and concentration technology, yielding an acidic concentrated nitrate-rich stream. The make-up of the end product could be tailored by tweaking the process configuration, offering versatility for applications on Earth and in space. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000663939900052 |
Publication Date |
2021-06-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0013-936x; 1520-5851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.198 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 6.198 |
| Call Number |
UA @ admin @ c:irua:179779 |
Serial |
7862 |
| Permanent link to this record |
| |
|
| |
| Author |
Schram, J.; Parrilla, M.; Sleegers, N.; Van Durme, F.; van den Berg, J.; van Nuijs, A.L.N.; De Wael, K. |
| Title |
Electrochemical profiling and liquid chromatography–mass spectrometry characterization of synthetic cathinones : from methodology to detection in forensic samples |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Drug Testing And Analysis |
Abbreviated Journal |
Drug Test Anal |
| Volume |
13 |
Issue |
7 |
Pages |
1282-1294 |
| Keywords |
A1 Journal article; Pharmacology. Therapy; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
| Abstract |
The emergence of new psychoactive drugs in the market demands rapid and accurate tools for the on‐site classification of illegal and legal compounds with similar structures. Herein, a novel method for the classification of synthetic cathinones (SC) is presented based on their electrochemical profile. First, the electrochemical profile of five common SC (i.e., mephedrone, ethcathinone, methylone, butylone and 4‐chloro‐alpha‐pyrrolidinovalerophenone) is collected to build calibration curves using square wave voltammetry on graphite screen‐printed electrodes (SPE). Second, the elucidation of the oxidation pathways, obtained by liquid chromatography‐high resolution mass spectrometry, allows the pairing of the oxidation products to the SC electrochemical profile, providing a selective and robust classification. Additionally, the effect of common adulterants and illicit drugs on the electrochemical profile of the SC is explored. Interestingly, a cathodic pretreatment of the SPE allows the selective detection of each SC in presence of electroactive adulterants. Finally, the electrochemical approach is validated with gas‐chromatography‐mass spectrometry by analyzing 26 confiscated samples from seizures and illegal webshops. Overall, the electrochemical method exhibits a successful classification of SC including structural derivatives, a crucial attribute in an ever‐diversifying drug market. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000624902500001 |
Publication Date |
2021-02-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1942-7603; 1942-7611 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.469 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.469 |
| Call Number |
UA @ admin @ c:irua:175583 |
Serial |
7863 |
| Permanent link to this record |
| |
|
| |
| Author |
Parrilla, M.; Joosten, F.; De Wael, K. |
| Title |
Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
348 |
Issue |
|
Pages |
130659 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000701915600005 |
Publication Date |
2021-08-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:181307 |
Serial |
7912 |
| Permanent link to this record |
| |
|
| |
| Author |
Chen, H.; Xiong, Y.; Li, J.; Abed, J.; Wang, D.; Pedrazo-Tardajos, A.; Cao, Y.; Zhang, Y.; Wang, Y.; Shakouri, M.; Xiao, Q.; Hu, Y.; Bals, S.; Sargent, E.H.H.; Su, C.-Y.; Yang, Z. |
| Title |
Epitaxially grown silicon-based single-atom catalyst for visible-light-driven syngas production |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
| Volume |
14 |
Issue |
1 |
Pages |
1719-11 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Despite the natural abundance and promising properties of Si, there are few examples of crystalline Si-based catalysts. Here, the authors report an epitaxial growth method to construct Co single atoms on Si for light driven CO2 reduction to syngas. Improving the dispersion of active sites simultaneous with the efficient harvest of photons is a key priority for photocatalysis. Crystalline silicon is abundant on Earth and has a suitable bandgap. However, silicon-based photocatalysts combined with metal elements has proved challenging due to silicon's rigid crystal structure and high formation energy. Here we report a solid-state chemistry that produces crystalline silicon with well-dispersed Co atoms. Isolated Co sites in silicon are obtained through the in-situ formation of CoSi2 intermediate nanodomains that function as seeds, leading to the production of Co-incorporating silicon nanocrystals at the CoSi2/Si epitaxial interface. As a result, cobalt-on-silicon single-atom catalysts achieve an external quantum efficiency of 10% for CO2-to-syngas conversion, with CO and H-2 yields of 4.7 mol g((Co))(-1) and 4.4 mol g((Co))(-1), respectively. Moreover, the H-2/CO ratio is tunable between 0.8 and 2. This photocatalyst also achieves a corresponding turnover number of 2 x 10(4) for visible-light-driven CO2 reduction over 6 h, which is over ten times higher than previously reported single-atom photocatalysts. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000962607600018 |
Publication Date |
2023-03-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
16.6 |
Times cited |
6 |
Open Access |
OpenAccess |
| Notes |
This work was supported by the National Natural Science Foundation of China (21821003, 21890380, 21905316), Guangdong Natural Science Foundation (2019A1515011748), the Science and Technology Planning Project of Guangdong Province (2019A050510018), Pearl River Recruitment Program of Talent (2019QN01C108), the EU Infrastructure Project EUSMI (Grant No. E190700310), and Sun Yat-sen University. D.W. acknowledges an Individual Fellowship funded by the Marie-Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). S.B. and A.P.-T. acknowledge financial support from the European Commission under the Horizon 2020 Programme by grant no. 731019 (EUSMI) and ERC Consolidator grant no. 815128 (REALNANO). This project has received funding from the European Commission Grant (EUSMI E190700310). Synchrotron XAS data described in this paper was performed at the Canadian Light Source, a national research facility of the University of Saskatchewan, which is supported by the Canada Foundation for Innovation (CFI), the Natural Sciences and Engineering Research Council (NSERC), the National Research Council (NRC), the Canadian Institutes of Health Research (CIHR), the Government of Saskatchewan, and the University of Saskatchewan. |
Approved |
Most recent IF: 16.6; 2023 IF: 12.124 |
| Call Number |
UA @ admin @ c:irua:196062 |
Serial |
7932 |
| Permanent link to this record |
| |
|
| |
| Author |
Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. |
| Title |
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
35 |
Pages |
19781-19789 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) |
| Abstract |
The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000691366500001 |
Publication Date |
2021-08-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:180290 |
Serial |
7951 |
| Permanent link to this record |
| |
|
| |
| Author |
Demiroglu, I.; Sevik, C. |
| Title |
Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
103 |
Issue |
8 |
Pages |
085430 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000620346100007 |
Publication Date |
2021-02-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:176671 |
Serial |
7956 |
| Permanent link to this record |
| |
|
| |
| Author |
Maes, R.R.; Potters, G.; Fransen, E.; Cayetano, F.C.; Van Schaeren, R.; Lenaerts, S. |
| Title |
Finding the optimal fatty acid composition for biodiesel improving the emissions of a one-cylinder diesel generator |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sustainability |
Abbreviated Journal |
Sustainability-Basel |
| Volume |
13 |
Issue |
21 |
Pages |
12089 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Nitrogen oxides (NOx) and particulate matter (PM) currently are the main pollutants emitted by diesel engines. While there is a start in using hybrid and electric cars, ships will still be fueled by mineral oil products. In the quest to achieve zero-pollution and carbon-free shipping, alternative forms of energy carriers must be found to replace the commonly used mineral oil products. One of the possible alternative fuels is biodiesel. This paper explores the optimization of the composition of biodiesel in order to reduce the concentration of particulate matter and NOx in exhaust gases of a one-cylinder diesel generator. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000719122800001 |
Publication Date |
2021-11-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2071-1050 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.789 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 1.789 |
| Call Number |
UA @ admin @ c:irua:184041 |
Serial |
7969 |
| Permanent link to this record |
| |
|
| |
| Author |
Kerckhof, F.-M.; Sakarika, M.; Van Giel, M.; Muys, M.; Vermeir, P.; De Vrieze, J.; Vlaeminck, S.E.; Rabaey, K.; Boon, N. |
| Title |
From biogas and hydrogen to microbial protein through co-cultivation of methane and hydrogen oxidizing bacteria |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Frontiers in Bioengineering and Biotechnology |
Abbreviated Journal |
|
| Volume |
9 |
Issue |
|
Pages |
733753 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Increasing efforts are directed towards the development of sustainable alternative protein sources among which microbial protein (MP) is one of the most promising. Especially when waste streams are used as substrates, the case for MP could become environmentally favorable. The risks of using organic waste streams for MP production–the presence of pathogens or toxicants–can be mitigated by their anaerobic digestion and subsequent aerobic assimilation of the (filter-sterilized) biogas. Even though methane and hydrogen oxidizing bacteria (MOB and HOB) have been intensively studied for MP production, the potential benefits of their co-cultivation remain elusive. Here, we isolated a diverse group of novel HOB (that were capable of autotrophic metabolism), and co-cultured them with a defined set of MOB, which could be grown on a mixture of biogas and H2/O2. The combination of MOB and HOB, apart from the CH4 and CO2 contained in biogas, can also enable the valorization of the CO2 that results from the oxidation of methane by the MOB. Different MOB and HOB combinations were grown in serum vials to identify the best-performing ones. We observed synergistic effects on growth for several combinations, and in all combinations a co-culture consisting out of both HOB and MOB could be maintained during five days of cultivation. Relative to the axenic growth, five out of the ten co-cultures exhibited 1.1–3.8 times higher protein concentration and two combinations presented 2.4–6.1 times higher essential amino acid content. The MP produced in this study generally contained lower amounts of the essential amino acids histidine, lysine and threonine, compared to tofu and fishmeal. The most promising combination in terms of protein concentration and essential amino acid profile was Methyloparacoccus murrelli LMG 27482 with Cupriavidus necator LMG 1201. Microbial protein from M. murrelli and C. necator requires 27–67% less quantity than chicken, whole egg and tofu, while it only requires 15% more quantity than the amino acid-dense soybean to cover the needs of an average adult. In conclusion, while limitations still exist, the co-cultivation of MOB and HOB creates an alternative route for MP production leveraging safe and sustainably-produced gaseous substrates. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000697897900001 |
Publication Date |
2021-09-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2296-4185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:180591 |
Serial |
7985 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Hal, M.; Campos, R.; Lenaerts, S.; De Wael, K.; Verbruggen, S.W. |
| Title |
Gas phase photofuel cell consisting of WO₃- and TiO₂-photoanodes and an air-exposed cathode for simultaneous air purification and electricity generation |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Applied Catalysis B-Environmental |
Abbreviated Journal |
Appl Catal B-Environ |
| Volume |
292 |
Issue |
|
Pages |
120204 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Research has shown the potential of photofuel cells (PFCs) for waste water treatment, enabling the (partial) recovery of the energy released from the degraded compounds as electricity. Literature on PFCs targeting air pollution on the other hand is extremely scarce. In this work an autonomously operating air purification device targeting sustainable electricity generation is presented. Knowledge on gas phase operation of PFCs was gathered by combining photocatalytic and photoelectrochemical measurements, both for TiO2 and WO3-based photocatalysts. While TiO2-based photocatalysts performed better in direct photocatalytic experiments, they were outperformed by WO3-based photoanodes in all-gas-phase PFC operation. Not only do WO3-based photocatalysts generate the highest steady state photocurrent, they also achieved the highest fuel-to-electricity conversion (>65 %). The discrepancies between gas phase photocatalytic and photoelectrochemical processes highlight the difference in driving material properties. This study serves as a proof-of-concept towards development of an autonomous, low-cost and widely applicable waste gas-to-electricity PFC device. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000663216500001 |
Publication Date |
2021-04-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.446 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 9.446 |
| Call Number |
UA @ admin @ c:irua:177075 |
Serial |
7989 |
| Permanent link to this record |
| |
|
| |
| Author |
Beltran, V.; Marchetti, A.; De Meyer, S.; Nuyts, G.; De Wael, K. |
| Title |
Geranium lake pigments : the role of the synthesis on the structure and composition |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Dyes And Pigments |
Abbreviated Journal |
Dyes Pigments |
| Volume |
189 |
Issue |
|
Pages |
109260 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Eosin Y has an extraordinary capacity to form complexes with metallic elements, that have applications in many different fields, from photovoltaics and photocatalysis to historical artists? pigments. To unravel the complexes reactivity, it is essential to have a precise knowledge of their structure and composition, as well as how these can be affected by the synthesis protocol, an often underestimated factor. This manuscript presents a thorough investigation of the structure and composition of eosin Y complexes based on Al and Pb, by FTIR, XRPD and Raman spectroscopy, with a particular focus on the effect of the synthesis conditions. Results clearly show the change of the coordination mode in Pb complexes depending on the protocol, while the structure of Al complexes remains stable. In both cases, the formation of by-products was observed. Additionally, a detailed band assignment of the FTIR and Raman spectra of eosin Y and Pb and Al complexes is described, providing interesting details such as the interaction between the metallic ion and the xanthene moiety (chromophore). This is extremely important for the analysis of historical paintings where eosin Y is bonded to metallic ions, as well as for other materials in dye-sensitized solar cells, wastewater treatment or photocatalysis. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000634733200001 |
Publication Date |
2021-03-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0143-7208 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.473 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.473 |
| Call Number |
UA @ admin @ c:irua:177676 |
Serial |
8002 |
| Permanent link to this record |
| |
|
| |
| Author |
Ysebaert, T.; Koch, K.; Samson, R.; Denys, S. |
| Title |
Green walls for mitigating urban particulate matter pollution : a review |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Urban Forestry & Urban Greening |
Abbreviated Journal |
Urban For Urban Gree |
| Volume |
59 |
Issue |
|
Pages |
127014 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Air pollution caused by particulate matter (PM) is a well-known health issue in urban environments. Urban green infrastructure offers opportunities as a nature-based solution to urban PM pollution. Green walls have advantages over other types of urban green infrastructure, since they can be applied to the enormous available wall area in cities and since they do not interfere with the prevailing ventilation resulting in elevated PM levels. However, this has raised questions about the effectiveness of GW in removing PM and this could explain the limited applicability of green walls to tackle PM pollution. Nevertheless, it is suggested that green walls have a significant unexploited potential and this review article aims to address current knowledge gaps and to propose future research requirements for the implementation of green walls to mitigate urban PM pollution. An in-depth analysis is given of the mechanisms behind PM deposition and the influence of vegetation properties on this process, as well as the practices followed to model PM dispersion and deposition. It was suggested that particle deposition on green walls depends on the green wall species, pollution level, and the residence time of PM in a street (canyon). Rainfall plays an important role in the PM pathway, although it is not a necessary requirement to sustain PM deposition on plant leaves. There are still some discrepancies in the literature about the ideal plant characteristics for PM deposition in terms of the macro- and microstructures that require further investigation, especially in comparison with tree and shrub species. In addition, extensively validated models are required to accurately calculate the impact of green walls on air flow and the PM concentration on site. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000632597600001 |
Publication Date |
2021-02-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1618-8667 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.113 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.113 |
| Call Number |
UA @ admin @ c:irua:175581 |
Serial |
8011 |
| Permanent link to this record |
| |
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| |
| Author |
Voordeckers, D.; Lauriks, T.; Denys, S.; Billen, P.; Tytgat, T.; Van Acker, M. |
| Title |
Guidelines for passive control of traffic-related air pollution in street canyons : an overview for urban planning |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Landscape And Urban Planning |
Abbreviated Journal |
Landscape Urban Plan |
| Volume |
207 |
Issue |
|
Pages |
103980-20 |
| Keywords |
A1 Journal article; Economics; Law; Engineering sciences. Technology; Art; Energy and Materials in Infrastructure and Buildings (EMIB); Research Group for Urban Development; Sustainable Energy, Air and Water Technology (DuEL); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
| Abstract |
Recent studies indicate the necessity of addressing traffic-related air pollution in urban environments, as street canyons are known for their lack of natural ventilation and increased pollution levels. To address this issue, numerous studies have been conducted on different aspects (e.g. aspect ratio, orientation and height variation) and their impact on ventilation and pollution dispersion/dilution performance in street canyons. Despite the numerous studies, the information remains fragmented and the results and applications are fairly unknown in urban planning. Broad review studies on numerous street canyon aspects are also quite scarce. In this study, over 200 studies were collected and reviewed across various parameters and on different configuration levels (street canyon configuration / building configuration / in-canyon configuration). Hereby, the study aims to give a comprehensive overview and to formulate spatial guidelines to improve the application of the reviewed studies for the purpose of urban planning. In total, 19 general guidelines were formulated, and an implementation strategy for the purpose of urban planning was developed. Despite the usability of these guidelines for urban planning, a high number of limitations and variabilities were detected. The broad literature review also revealed knowledge gaps, indicating the potentials for further research. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000604739400006 |
Publication Date |
2020-11-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-2046 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.563 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.563 |
| Call Number |
UA @ admin @ c:irua:173811 |
Serial |
8014 |
| Permanent link to this record |
| |
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| |
| Author |
Alvarez-Martin, A.; Newsome, G.A.; Janssens, K. |
| Title |
High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
93 |
Issue |
44 |
Pages |
14851-14858 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000718171600037 |
Publication Date |
2021-10-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.32 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 6.32 |
| Call Number |
UA @ admin @ c:irua:182347 |
Serial |
8038 |
| Permanent link to this record |
| |
|
| |
| Author |
Gupta, A.; Baron, G.V.; Perreault, P.; Lenaerts, S.; Ciocarlan, R.-G.; Cool, P.; Mileo, P.G.M.; Rogge, S.; Van Speybroeck, V.; Watson, G.; Van Der Voort, P.; Houlleberghs, M.; Breynaert, E.; Martens, J.; Denayer, J.F.M. |
| Title |
Hydrogen clathrates : next generation hydrogen storage materials |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
|
| Volume |
41 |
Issue |
|
Pages |
69-107 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Extensive research has been carried on the molecular adsorption in high surface area materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in metals and alloys. Clathrates stand among the ones to be recently suggested for hydrogen storage. Although, the simulations predict lower capacity than the expected by the DOE norms, the additional benefits of clathrates such as low production and operational cost, fully reversible reaction, environmentally benign nature, low risk of flammability make them one of the most promising materials to be explored in the next decade. The inherent ability to tailor the properties of clathrates using techniques such as addition of promoter molecules, use of porous supports and formation of novel reverse micelles morphology provide immense scope customisation and growth. As rapidly evolving materials, clathrates promise to get as close as possible in the search of “holy grail” of hydrogen storage. This review aims to provide the audience with the background of the current developments in the solid-state hydrogen storage materials, with a special focus on the hydrogen clathrates. The in-depth analysis of the hydrogen clathrates will be provided beginning from their discovery, various additives utilised to enhance their thermodynamic and kinetic properties, challenges in the characterisation of hydrogen in clathrates, theoretical developments to justify the experimental findings and the upscaling opportunities presented by this system. The review will present state of the art in the field and also provide a global picture for the path forward. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000685118300009 |
Publication Date |
2021-06-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2405-8297 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:178744 |
Serial |
8045 |
| Permanent link to this record |
| |
|
| |
| Author |
Voordeckers, D.; Meysman, F.J.R.; Billen, P.; Tytgat, T.; Van Acker, M. |
| Title |
The impact of street canyon morphology and traffic volume on NO₂ values in the street canyons of Antwerp |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Building And Environment |
Abbreviated Journal |
Build Environ |
| Volume |
197 |
Issue |
|
Pages |
107825-10 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
| Abstract |
Air pollution remains a major environmental and health concern in urban environments, especially in street canyons that show increased pollution levels due to a lack of natural ventilation. Previous studies have investigated the relationship between street canyon morphology and in-canyon pollution levels. However, these studies are typically limited to the scale of a single street canyon and city-wide assessments on this matter are scarce. In 2018, NO2 concentrations were measured in 321 street canyons in the city of Antwerp (Belgium) as part of the large-scale citizen-science project “CurieuzeNeuzen”. In our research, this data was used to study the correlation between morphological indices (e.g. aspect ratio (AR), lateral aspect ratio (LAR), presence of trees) and the traffic volumes on a city-wide scale. The maximum hourly traffic volume (TVmax) and AR correlated significantly with the measured NO2 values, making them useful indicators for air quality in street canyons. For street canyons with AR > 0.65, a TVmax of 300 vehicles/hour was found as a threshold value to guarantee acceptable air quality. No significant correlations were found for the other parameters. Finally, a number of typical street canyon types were defined, which can be of fundamental interest for further research and spatial policy making. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000663167900003 |
Publication Date |
2021-03-27 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0360-1323 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.053 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.053 |
| Call Number |
UA @ admin @ c:irua:176925 |
Serial |
8064 |
| Permanent link to this record |
| |
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| |
| Author |
Aucar Boidi, N.; Fernández García, H.; Nunez-Fernandez, Y.; Hallberg, K. |
| Title |
In-gap band in the one-dimensional two-orbital Kanamori-Hubbard model with interorbital Coulomb interaction |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
4 |
Pages |
043213 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori-Hubbard model, one of the well-established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the density matrix renormalization group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band with increasing the interorbital Coulomb interaction V. We analyze the composition of the DOS by projecting it onto different local excitations, and we observe that for large dopings these in-gap excitations are formed mainly by interorbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction J increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multiorbital compounds. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000736651500002 |
Publication Date |
2021-12-23 |
| 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 |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:184836 |
Serial |
8073 |
| Permanent link to this record |
| |
|
| |
| Author |
Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. |
| Title |
Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
129 |
Issue |
15 |
Pages |
155105 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000641993600001 |
Publication Date |
2021-04-19 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:178234 |
Serial |
8112 |
| Permanent link to this record |
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| |
| Author |
Torun, E.; Paleari, F.; Milošević, M.V.; Wirtz, L.; Sevik, C. |
| Title |
Intrinsic control of interlayer exciton generation in Van der Waals materials via Janus layers |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Nano letters |
Abbreviated Journal |
|
| Volume |
23 |
Issue |
8 |
Pages |
3159-3166 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We demonstrate the possibility of engineering the optical properties of transition metal dichalcogenide heterobilayers when one of the constitutive layers has a Janus structure. We investigate different MoS2@Janus layer combinations using first-principles methods including excitons and exciton-phonon coupling. The direction of the intrinsic electric field from the Janus layer modifies the electronic band alignments and, consequently, the energy separation between dark interlayer exciton states and bright in-plane excitons. We find that in-plane lattice vibrations strongly couple the two states, so that exciton-phonon scattering may be a viable generation mechanism for interlayer excitons upon light absorption. In particular, in the case of MoS2@WSSe, the energy separation of the low-lying interlayer exciton from the in-plane exciton is resonant with the transverse optical phonon modes (40 meV). We thus identify this heterobilayer as a prime candidate for efficient generation of charge-separated electron-hole pairs. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000969732100001 |
Publication Date |
2023-04-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.8 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 10.8; 2023 IF: 12.712 |
| Call Number |
UA @ admin @ c:irua:196034 |
Serial |
8118 |
| Permanent link to this record |
| |
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| |
| Author |
Korkmaz, Y.A.; Bulutay, C.; Sevik, C. |
| Title |
k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
13 |
Pages |
7439-7450 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000639044400045 |
Publication Date |
2021-03-26 |
| 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 |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:178264 |
Serial |
8136 |
| Permanent link to this record |
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| |
| Author |
Nematollahi, P.; Neyts, E.C. |
| Title |
Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
| Volume |
11 |
Issue |
7 |
Pages |
1794 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000676140500001 |
Publication Date |
2021-07-09 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
2079-4991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.553 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.553 |
| Call Number |
UA @ admin @ c:irua:180372 |
Serial |
8174 |
| Permanent link to this record |
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| Author |
Daems, E.; Moro, G.; Campos, R.; De Wael, K. |
| Title |
Mapping the gaps in chemical analysis for the characterisation of aptamer-target interactions |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Trac-Trends In Analytical Chemistry |
Abbreviated Journal |
Trac-Trend Anal Chem |
| Volume |
142 |
Issue |
|
Pages |
116311 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Aptamers are promising biorecognition elements with a wide applicability from therapeutics to bio-sensing. However, to successfully use these biomolecules, a complete characterisation of their bindingperformance in the presence of the target is crucial. Several multi-analytical approaches have been re-ported including techniques to describe kinetic and thermodynamic aspects of the aptamer-targetinteraction, and techniques which allow an in-depth understanding of the aptamer-target structures.Recent literature shows the need of a critical data interpretation, a combination of characterisationtechniques and suggests the key role of the characterisation protocol design. Indeed, thefinal applicationof the aptamer should be considered before choosing the characterisation method. All the limitations andcapabilities of the analytical tools in use for aptamer characterisation should be taken into account. Here,we present a critical overview of the current methods and multi-analytical approaches to study aptamer-target binding, aiming to provide researchers with guidelines for the design of characterisation protocols. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000682179000010 |
Publication Date |
2021-04-28 |
| 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 |
0165-9936; 1879-3142 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.442 |
Times cited |
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Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 8.442 |
| Call Number |
UA @ admin @ c:irua:179407 |
Serial |
8203 |
| Permanent link to this record |
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| Author |
Spanoghe, J.; Vermeir, P.; Vlaeminck, S.E. |
| Title |
Microbial food from light, carbon dioxide and hydrogen gas : kinetic, stoichiometric and nutritional potential of three purple bacteria |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
| Volume |
337 |
Issue |
|
Pages |
125364 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
The urgency for a protein transition towards more sustainable solutions is one of the major societal challenges. Microbial protein is one of the alternative routes, in which land- and fossil-free production should be targeted. The photohydrogenotrophic growth of purple bacteria, which builds on the H2– and CO2-economy, is unexplored for its microbial protein potential. The three tested species (Rhodobacter capsulatus, Rhodobacter sphaeroides and Rhodopseudomonas palustris) obtained promising growth rates (2.3–2.7 d−1 at 28°C) and protein productivities (0.09–0.12 g protein L−1 d−1), rendering them likely faster and more productive than microalgae. The achieved protein yields (2.6–2.9 g protein g−1 H2) transcended the ones of aerobic hydrogen oxidizing bacteria. Furthermore, all species provided full dietary protein matches for humans and their fatty acid content was dominated by vaccenic acid (82–86%). Given its kinetic and nutritional performance we recommend to consider Rhodobacter capsulatus as a high-potential sustainable source of microbial food. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000694862500007 |
Publication Date |
2021-06-03 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0960-8524 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.651 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.651 |
| Call Number |
UA @ admin @ c:irua:178752 |
Serial |
8243 |
| Permanent link to this record |
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| Author |
Gielis, J.; Ricci, P.E.; Tavkhelidze, I. |
| Title |
The Möbius phenomenon in Generalized Möbius-Listing surfaces and bodies, and Arnold's Cat phenomenon |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Advanced Studies : Euro-Tbilisi Mathematical Journal |
Abbreviated Journal |
|
| Volume |
14 |
Issue |
4 |
Pages |
17-35 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Möbius bands have been studied extensively, mainly in topology. Generalized Möbius-Listing surfaces and bodies providing a full geometrical generalization, is a quite new field, motivated originally by solutions of boundary value problems. Analogous to cutting of the original Möbius band, for this class of surfaces and bodies, results have been obtained when cutting such bodies or surfaces. In general, cutting leads to interlinked and intertwined different surfaces or bodies, resulting in very complex systems. However, under certain conditions, the result of cutting can be a single surface or body, which reduces complexity considerably. Our research is motivated by this reduction of complexity. In the study of cutting Generalized Möbius-Listing bodies with polygons as cross section, the conditions under which a single body results, displaying the Möbius phenomenon of a one-sided body, have been determined for even and odd polygons. These conditions are based on congruence and rotational symmetry of the resulting cross sections after cutting, and on the knife cutting the origin. The Möbius phenomenon is important, since the process of cutting (or separation of zones in a GML body in general) then results in a single body, not in different, intertwined domains. In all previous works it was assumed that the cross section of the GML bodies is constant, but the main result of this paper is that it is sufficient that only one cross section on the whole GML structure meets the conditions for the Möbius phenomenon to occur. Several examples are given to illustrate this. |
| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000774655100002 |
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; WoS full record |
| Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:183081 |
Serial |
8258 |
| Permanent link to this record |
