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	Author	Abduvokhidov, D.; Yusupov, M.; Shahzad, A.; Attri, P.; Shiratani, M.; Oliveira, M.C.; Razzokov, J.
	Title	Unraveling the Transport Properties of RONS across Nitro-Oxidized Membranes			Type	A1 Journal Article
	Year	2023	Publication	Biomolecules	Abbreviated Journal	Biomolecules
	Volume	13	Issue	7	Pages	1043
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The potential of cold atmospheric plasma (CAP) in biomedical applications has received significant interest, due to its ability to generate reactive oxygen and nitrogen species (RONS). Upon exposure to living cells, CAP triggers alterations in various cellular components, such as the cell membrane. However, the permeation of RONS across nitrated and oxidized membranes remains understudied. To address this gap, we conducted molecular dynamics simulations, to investigate the permeation capabilities of RONS across modified cell membranes. This computational study investigated the translocation processes of less hydrophilic and hydrophilic RONS across the phospholipid bilayer (PLB), with various degrees of oxidation and nitration, and elucidated the impact of RONS on PLB permeability. The simulation results showed that less hydrophilic species, i.e., NO, NO2, N2O4, and O3, have a higher penetration ability through nitro-oxidized PLB compared to hydrophilic RONS, i.e., HNO3, s-cis-HONO, s-trans-HONO, H2O2, HO2, and OH. In particular, nitro-oxidation of PLB, induced by, e.g., cold atmospheric plasma, has minimal impact on the penetration of free energy barriers of less hydrophilic species, while it lowers these barriers for hydrophilic RONS, thereby enhancing their translocation across nitro-oxidized PLB. This research contributes to a better understanding of the translocation abilities of RONS in the field of plasma biomedical applications and highlights the need for further analysis of their role in intracellular signaling pathways.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001035160000001	Publication Date	2023-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2218-273X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	This research was funded by the Innovative Development Agency of the Republic of Uzbekistan, grant number FZ-2020092817.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:198154			Serial	8803
Permanent link to this record



	Author	Adhami Sayad Mahaleh, M.; Narimisa, M.; Nikiforov, A.; Gromov, M.; Gorbanev, Y.; Bitar, R.; Morent, R.; De Geyter, N.
	Title	Nitrogen Oxidation in a Multi-Pin Plasma System in the Presence and Absence of a Plasma/Liquid Interface			Type	A1 Journal Article
	Year	2023	Publication	Applied Sciences	Abbreviated Journal	Applied Sciences
	Volume	13	Issue	13	Pages	7619
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The recent energy crisis revealed that there is a strong need to replace hydrocarbon-fueled industrial nitrogen fixation processes by alternative, more sustainable methods. In light of this, plasma-based nitrogen fixation remains one of the most promising options, considering both theoretical and experimental aspects. Lately, plasma interacting with water has received considerable attention in nitrogen fixation applications as it can trigger a unique gas- and liquid-phase chemistry. Within this context, a critical exploration of plasma-assisted nitrogen fixation with or without water presence is of great interest with an emphasis on energy costs, particularly in plasma reactors which have potential for large-scale industrial application. In this work, the presence of water in a multi-pin plasma system on nitrogen oxidation is experimentally investigated by comparing two pulsed negative DC voltage plasmas in metal–metal and metal–liquid electrode configurations. The plasma setups are designed to create similar plasma properties, including plasma power and discharge regime in both configurations. The system energy cost is calculated, considering nitrogen-containing species generated in gas and liquid phases as measured by a gas analyzer, nitrate sensor, and a colorimetry method. The energy cost profile as a function of specific energy input showed a strong dependency on the plasma operational frequency and the gas flow rate, as a result of different plasma operation regimes and initiated reverse processes. More importantly, the presence of the plasma/liquid interface increased the energy cost up to 14 ± 8%. Overall, the results showed that the presence of water in the reaction zone has a negative impact on the nitrogen fixation process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001031217300001	Publication Date	2023-06-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2076-3417	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.7	Times cited		Open Access	Not_Open_Access
	Notes	NITROPLASM FWO-FNRS Excellence of Science, 30505023 ; European Union-NextGenerationEU, G0G2322N ;			Approved	Most recent IF: 2.7; 2023 IF: 1.679
	Call Number	PLASMANT @ plasmant @c:irua:198153			Serial	8802
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	Author	Admasu, W.F.; Van Passel, S.; Minale, A.S.; Tsegaye, E.A.; Nyssen, J.
	Title	Nexus between land development and the value of ecosystem services in Ethiopia : a contingent valuation study			Type	A1 Journal article
	Year	2023	Publication	ENVIRONMENT DEVELOPMENT AND SUSTAINABILITY	Abbreviated Journal
	Volume		Issue		Pages	1-21
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	In Ethiopia, the state owns all lands within the territory of the country. Cities are incorporating large parcels of land from their surrounding rural agricultural areas through land expropriation. However, these land developments do not consider the nonmarket value of ecosystem services (ES), which is causing a deterioration of the existing ES and reduction on the potential supply of ES from agricultural land. The aim of this study was to estimate the monetary value of nonmarketable ES from the agricultural land using a double-bounded dichotomous choice contingent valuation method. A survey of 524 smallholder farmers was conducted. In the survey, respondents were asked to state their willingness to pay for the improvement of some of the nonmarketable ES: erosion control, air and climate regulation, water regulation, and soil fertility. The estimation was carried out using a bivariate probit model. The results revealed that farmers are willing to pay on average 276 ETB (7.9 USD) per hectare per year for a period of 10 years. We found that individual characteristics such as age, family size, and a recent land expropriation experience adversely affect the willingness to pay by the farmers. On the other hand, individuals with higher income and larger land size are willing to pay more. In general, the study indicated that the nonmarket ES, which are affected by the land expropriation for urban expansion, are valuable for the farmers. Therefore, we recommend that the government consider the value of nonmarketable ES in its land use decisions and hence achieve sustainable land development.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000907898700002	Publication Date	2023-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-585x; 1573-2975	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.9	Times cited		Open Access	Not_Open_Access: Available from 05.01.2024
	Notes				Approved	Most recent IF: 4.9; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:193432			Serial	7363
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	Author	Ag, K.R.; Minja, A.C.; Ninakanti, R.; Van Hal, M.; Dingenen, F.; Borah, R.; Verbruggen, S.W.
	Title	Impact of soot deposits on waste gas-to-electricity conversion in a TiO₂/WO₃-based photofuel cell			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	470	Issue		Pages	144390-13
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	An unbiased photo-fuel cell (PFC) is a device that integrates the functions of a photoanode and a cathode to achieve simultaneous light-driven oxidation and dark reduction reactions. As such, it generates electricity while degrading pollutants like volatile organic compounds (VOCs). The photoanode is excited by light to generate electron-hole pairs, which give rise to a photocurrent, and are utilized to oxidise organic pollutants simultaneously. Here we have systematically studied various TiO2/WO3 photoanodes towards their photocatalytic soot degradation performance, PFC performance in the presence of VOCs, and the combination of both. The latter thus mimics an urban environment where VOCs and soot are present simultaneously. The formation of a type-II heterojunction after the addition of a thin TiO2 top layer over a dense WO3 bottom layer, improved both soot oxidation efficiency as well as photocurrent generation, thus paving the way towards low-cost PFC technology for energy recovery from real polluted air.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001030456200001	Publication Date	2023-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	15.1	Times cited		Open Access	Not_Open_Access: Available from 29.12.2023
	Notes				Approved	Most recent IF: 15.1; 2023 IF: 6.216
	Call Number	UA @ admin @ c:irua:197222			Serial	8882
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	Author	Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M.
	Title	Multiband flattening and linear Dirac band structure in graphene with impurities			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	107	Issue	7	Pages	075401-75408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000994364500006	Publication Date	2023-02-02
	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
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:197431			Serial	8822
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	Author	Akande, S.O.; Samanta, B.; Sevik, C.; Cakir, D.
	Title	First-principles investigation of mechanical and thermal properties of M Al B (M = Mo, W), Cr₂ AlB₂, and Ti₂ In B₂			Type	A1 Journal article
	Year	2023	Publication	Physical review applied	Abbreviated Journal
	Volume	20	Issue	4	Pages	044064-17
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The atomically laminated layered ternary transition-metal borides (the MAB phases) have demonstrated outstanding properties and have been applied in various fields. Understanding their thermal and mechanical properties is critical to determining their applicability in various fields such as high-temperature applications. To achieve this, we conducted first-principles calculations based on density-functional theory and the quasiharmonic approximation to determine the thermal expansion coefficients, Gruneisen parameters, bulk moduli, hardness, thermal conductivity, electron-phonon coupling parameters, and the structural and vibrational properties of MoAlB, WAlB, Cr2AlB2, and Ti2InB2. We found varying degrees of anisotropy in the thermal expansion and mechanical properties in spite of similarities in their crystal structures. MoAlB has a mild degree of anisotropy in its thermal expansion coefficient (TEC), while Cr2AlB2 and WAlB display the highest level of TEC anisotropy. We assessed various empirical models to calculate hardness and thermal conductivity, and correlated the calculated values with the material properties such as elastic moduli, Gruneisen parameter, Debye temperature, and type of bonding. Owing to their higher Gruneisen parameters, implying a greater degree of anharmonicity in lattice vibrations and lower phonon group velocities, MoAlB and WAlB have significantly lower lattice thermal conductivity values than those of Cr2AlB2 and Ti2InB2. The hardness and lattice thermal conductivity of MAB phases can be predicted with high accuracy if one utilizes an appropriate model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001106456600003	Publication Date	2023-10-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202078			Serial	9037
Permanent link to this record



	Author	Alloul, A.; Blansaer, N.; Cabecas Segura, P.; Wattiez, R.; Vlaeminck, S.E.; Leroy, B.
	Title	Dehazing redox homeostasis to foster purple bacteria biotechnology			Type	A1 Journal article
	Year	2023	Publication	Trends in biotechnology : regular edition	Abbreviated Journal
	Volume	41	Issue	1	Pages	106-119
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Purple non-sulfur bacteria (PNSB) show great potential for environmental and industrial biotechnology, producing microbial protein, biohydrogen, polyhydroxyalkanoates (PHAs), pigments, etc. When grown photoheterotrophically, the carbon source is typically more reduced than the PNSB biomass, which leads to a redox imbalance. To mitigate the excess of electrons, PNSB can exhibit several ‘electron sinking’ strategies, such as CO2 fixation, N2 fixation, and H2 and PHA production. The lack of a comprehensive (over)view of these redox strategies is hindering the implementation of PNSB for biotechnology applications. This review aims to present the state of the art of redox homeostasis in phototrophically grown PNSB, presenting known and theoretically expected strategies, and discussing them from stoichiometric, thermodynamic, metabolic, and economic points of view.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000923198400001	Publication Date	2022-07-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1879-3096;0167-7799	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	17.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 17.3; 2023 IF: 11.126
	Call Number	UA @ admin @ c:irua:192944			Serial	7294
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	Author	Alloul, A.; Moradvandi, A.; Puyol, D.; Molina, R.; Gardella, G.; Vlaeminck, S.E.; De Schutter, B.; Abraham, E.; Lindeboom, R.E.F.; Weissbrodt, D.G.
	Title	A novel mechanistic modelling approach for microbial selection dynamics : towards improved design and control of raceway reactors for purple bacteria			Type	A1 Journal article
	Year	2023	Publication	Bioresource technology	Abbreviated Journal
	Volume	390	Issue		Pages	129844-129849
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Purple phototrophic bacteria (PPB) show an underexplored potential for resource recovery from wastewater. Raceway reactors offer a more affordable full-scale solution on wastewater and enable useful additional aerobic processes. Current mathematical models of PPB systems provide useful mechanistic insights, but do not represent the full metabolic versatility of PPB and thus require further advancement to simulate the process for technology development and control. In this study, a new modelling approach for PPB that integrates the photoheterotrophic, and both anaerobic and aerobic chemoheterotrophic metabolic pathways through an empirical parallel metabolic growth constant was proposed. It aimed the modelling of microbial selection dynamics in competition with aerobic and anaerobic microbial community under different operational scenarios. A sensitivity analysis was carried out to identify the most influential parameters within the model and calibrate them based on experimental data. Process perturbation scenarios were simulated, which showed a good performance of the model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001094606700001	Publication Date	2023-10-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0960-8524	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	11.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11.4; 2023 IF: 5.651
	Call Number	UA @ admin @ c:irua:200035			Serial	8905
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	Author	Almabadi, M.H.; Truta, F.M.; Adamu, G.; Cowen, T.; Tertis, M.; Alanazi, K.D.M.; Stefan, M.-G.; Piletska, E.; Kiss, B.; Cristea, C.; De Wael, K.; Piletsky, S.A.; Cruz, A.G.
	Title	Integration of smart nanomaterials for highly selective disposable sensors and their forensic applications in amphetamine determination			Type	A1 Journal article
	Year	2023	Publication	Electrochimica acta	Abbreviated Journal
	Volume	446	Issue		Pages	142009-142010
	Keywords	A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Screening drugs on the street and biological samples pose a challenge to law enforcement agencies due to existing detection methods and instrument limitations. Herein we present a graphene-assisted molecularly imprinted polymer nanoparticle-based sensor for amphetamine. These nanoparticles are electroactive by incorporating ferrocene in their structure. These particles act as specific actuators in electrochemical sensors, and the presence of a ferrocene redox probe embedded in the structure allows the detection of non-electroactive amphetamine. In a control approach, nanoparticles were covalently immobilised onto electrochemical sensors by drop-casting using silanes. Alternatively, nanoparticles were immobilised employing 3D printing and a graphene ink composite. The electrochemical performance of both approaches was evaluated. As a result, 3D printed nanoMIPs/graphene sensors displayed the highest selectivity in spiked human plasma, with sensitivity at 73 nA nM-1, LOD of 68 nM (RSD 2.4%) when compared to the silane drop cast electrodes. The main advantage of the optimised 3D printing technology is that it allows quantitative determination of amphetamine, a nonelectroactive drug, challenging to detect with conventional electrochemical sensors. In addition, the costefficient 3D printing method makes these sensors easy to manufacture, leading to robust, highly selective and sensitive sensors. As proof of concept, sensors were evaluated on the street specimens and clinically relevant samples and successfully validated using UPLC-MS.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000953087600001	Publication Date	2023-02-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-4686	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.6; 2023 IF: 4.798
	Call Number	UA @ admin @ c:irua:196145			Serial	8888
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	Author	Alvarado-Alvarado, A.A.; De Bock, A.; Ysebaert, T.; Belmans, B.; Denys, S.
	Title	Modeling the hygrothermal behavior of green walls in Comsol Multiphysics® : validation against measurements in a climate chamber			Type	A1 Journal article
	Year	2023	Publication	Building and environment	Abbreviated Journal
	Volume	238	Issue		Pages	110377-12
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings
	Abstract	Green walls (GW) can diminish building's surface temperature through shading, insulation, and evapotranspiration mechanisms. These can be analyzed by computer models that account for heat and mass transfer phenomena. However, most previous models were one-dimensional thermal simulations in which boundary conditions (BC), like convective moisture transport, were not or only partly considered. The present work proposes a more comprehensive way to predict GW's hygrothermal behavior by integrating a 3D multiphysics model that couples heat and moisture transport in Comsol Multiphysics®. The air cavity that usually separates the GW from the building was also considered. Heat sink terms were added to represent plants' transpiration and substrates' evaporation, considering the leaf area density (LAD) and substrate's water saturation (Sr). The model was validated against experiments where four green wall-test panels (GW-TPs) were evaluated in a climate chamber under steady-state conditions. This provides a much sounder approach for validation than what currently exists (r = 0.97; RMSE = 0.33 °C). The four GW-TPs decreased the masonry's surface temperature in the range of 0.89–1.14 °C (0.97 ± 0.11 SD °C). The average contribution of the evapotranspiration effect was 30%, whereas the contribution of the air cavity was 60.7 ± 0.09%. The temperature at the substrate's rear was reduced on average by 0.57 ± 0.15 SD °C. When solar radiation was considered as a BC, the GW-TPs decreased the building's surface temperature by 10 °C. Lastly, high values of LAD and Sr translated into increased temperature reduction values.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001001412600001	Publication Date	2023-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0360-1323	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.4; 2023 IF: 4.053
	Call Number	UA @ admin @ c:irua:196467			Serial	8899
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	Author	Alvarez-Martin, A.; Quanico, J.; Scovacricchi, T.; Avranovich Clerici, E.; Baggerman, G.; Janssens, K.
	Title	Chemical mapping of the degradation of geranium lake in paint cross sections by MALDI-MSI			Type	A1 Journal article
	Year	2023	Publication	Analytical chemistry	Abbreviated Journal
	Volume	95	Issue	49	Pages	18215-18223
	Keywords	A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS); Ecosphere
	Abstract	Matrix assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI) has become a powerful method to extract spatially resolved chemical information in complex materials. This study provides the first use of MALDI-MSI to define spatial–temporal changes in oil paints. Due to the highly heterogeneous nature of oil paints, the sample preparation had to be optimized to prevent molecules from delocalizing. Here, we present a new protocol for the layer-specific analysis of oil paint cross sections achieving a lateral resolution of 10 μm and without losing ionization efficiency due to topographic effects. The efficacy of this method was investigated in oil paint samples containing a mixture of two historic organic pigments, geranium lake and lead white, a mixture often employed in the work of painter Vincent Van Gogh. This methodology not only allows for spatial visualization of the molecules responsible for the pink hue of the paint but also helps to elucidate the chemical changes behind the discoloration of paintings with this composition. The results demonstrate that this approach provides valuable molecular compositional information about the degradation pathways of pigments in specific paint layers and their interaction with the binding medium and other paint components and with light over time. Since a spatial correlation between molecular species and the visual pattern of the discoloration pattern can be made, we expect that mass spectrometry imaging will become highly relevant in future degradation studies of many more historical pigments and paints.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001142876000001	Publication Date	2023-11-23
	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
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:201644			Serial	9007
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	Author	Andelkovic, M.; Rakhimov, K.Y.; Chaves, A.; Berdiyorov, G.R.; Milošević, M.V.
	Title	Wave-packet propagation in a graphene geometric diode			Type	A1 Journal article
	Year	2023	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal
	Volume	147	Issue		Pages	115607-4
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000903737000003	Publication Date	2022-12-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3; 2023 IF: 2.221
	Call Number	UA @ admin @ c:irua:193497			Serial	7351
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	Author	Andersen, Ja.; Holm, Mc.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Plasma-catalytic ammonia synthesis in a dielectric barrier discharge reactor: A combined experimental study and kinetic modeling			Type	A1 Journal Article
	Year	2023	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	457	Issue		Pages	141294
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-catalytic ammonia synthesis in a dielectric barrier discharge reactor has emerged as a possible route for electrification of nitrogen fixation. In this study, we use a combination of experiments and a plasma kinetic model to investigate the ammonia synthesis from N2 and H2, both with and without a solid packing material in the plasma zone. The effect of plasma power, feed flow rate, N2:H2 feed ratio, gas residence time, temperature, and packing material (MgAl2O4 alone or impregnated with Co or Ru) on the ammonia synthesis rate were examined in the experiments. The kinetic model was employed to improve our understanding of the ammonia formation pathways and identify possible changes in these pathways when altering the N2:H2 feed ratio. A higher NH3 synthesis rate was achieved when increasing the feed flow rate, as well as when increasing the gas tem-perature from 100 to 200 ◦C when a packing material was present in the plasma. At the elevated temperature of 200 ◦C, an optimum in the NH3 synthesis rate was observed at an equimolar feed ratio (N2:H2 =1:1) for the plasma alone and MgAl2O4, while a N2-rich feed was favored for Ru/MgAl2O4 and Co/MgAl2O4. The optimum in the synthesis rate with the N2-rich feed, where high energy electrons are more likely to collide with N2, suggests that the rate-limiting step is the dissociation of N2 in the gas phase. This is supported by the kinetic model when packing material was used. However, for the plasma alone, the model found that the N2 dissociation is only rate limiting in H2-rich feeds, whereas the limited access to H in N2-rich feeds makes the hydrogenation of N species limiting.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001058978000001	Publication Date	2023-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes	We thank Topsoe A/S for providing the catalytic materials used in the study, the research group PLASMANT (University of Antwerp) for sharing their plasma kinetic model and allocating time on their cluster for the calculations, and the Department of Chemical and Biochemical Engineering (Technical University of Denmark) for funding the project.			Approved	Most recent IF: 15.1; 2023 IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:195877			Serial	7234
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	Author	Andersen, Ja.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering science	Abbreviated Journal
	Volume	271	Issue		Pages	118550
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000946293200001	Publication Date	2023-02-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2509	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.7	Times cited		Open Access	OpenAccess
	Notes	We thank Topsoe A/S for providing the packing material used, the research group PLASMANT (UAntwerpen) for sharing their plasma kinetic model and allowing us to perform the calculations on their clusters, and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project.			Approved	Most recent IF: 4.7; 2023 IF: 2.895
	Call Number	PLASMANT @ plasmant @c:irua:195204			Serial	7237
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	Author	Annys, A.; Jannis, D.; Verbeeck, J.
	Title	Core-loss EELS dataset and neural networks for element identification			Type	Dataset
	Year	2023	Publication		Abbreviated Journal
	Volume		Issue		Pages
	Keywords	Dataset; Electron microscopy for materials research (EMAT)
	Abstract	We present a large dataset containing simulated core-loss electron energy loss spectroscopy (EELS) spectra with the elemental content as ground-truth labels. Additionally we present some neural networks trained on this data for element identification. The simulated dataset contains zero padded core-loss spectra from 0 to 3072 eV, which represents 107 core-loss edges through all 80 elements from Be up to Bi. The core-loss edges are calculated from the generalised oscillator strength (GOS) database presented by Zhang et al.[1] Generic fine structures using lifetime broadened peaks are used to imitate fine structure due to solid-state effects in experimental spectra. Generic low-loss regions are used to imitate the effect of multiple scattering. Each spectrum contains at least one edge of a given query element and possibly additional edges depending on samples drawn from The Materials Project [2]. The dataset contains for each of the 80 elements: 7000 training spectra, 1500 test spectra, 600 validation spectra and 100 spectra representing only the query element. This results in a total 736 000 labeled spectra. Code on how to – read the simulated data – transform HDF5 format to TFRecord format – train and evaluate neural networks using the simulated data – use the trained networks for automated element identification is available on GitHub at arnoannys/EELS_ID A full report on the simulation of the dataset and the training and evaluation of the neural networks can be found at: Annys, A., Jannis, D. & Verbeeck, J. Deep learning for automated materials characterisation in core-loss electron energy loss spectroscopy. Sci Rep 13, 13724 (2023). https://doi.org/10.1038/s41598-023-40943-7 [1] Zezhong Zhang, Ivan Lobato, Daen Jannis, Johan Verbeeck, Sandra Van Aert, & Peter Nellist. (2023). Generalised oscillator strength for core-shell electron excitation by fast electrons based on Dirac solutions (1.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.7729585 [2] Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson; Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater 1 July 2013; 1 (1): 011002. [https://doi.org/10.1063/1.4812323](https://doi.org/10.1063/1.4812323)
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	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
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:203391			Serial	9015
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	Author	Annys, A.; Jannis, D.; Verbeeck, J.; Annys, A.; Jannis, D.; Verbeeck, J.
	Title	Deep learning for automated materials characterisation in core-loss electron energy loss spectroscopy			Type	A1 Journal article
	Year	2023	Publication	Scientific reports	Abbreviated Journal
	Volume	13	Issue	1	Pages	13724
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Electron energy loss spectroscopy (EELS) is a well established technique in electron microscopy that yields information on the elemental content of a sample in a very direct manner. One of the persisting limitations of EELS is the requirement for manual identification of core-loss edges and their corresponding elements. This can be especially bothersome in spectrum imaging, where a large amount of spectra are recorded when spatially scanning over a sample area. This paper introduces a synthetic dataset with 736,000 labeled EELS spectra, computed from available generalized oscillator strength tables, that represents 107 K, L, M or N core-loss edges and 80 chemical elements. Generic lifetime broadened peaks are used to mimic the fine structure due to band structure effects present in experimental core-loss edges. The proposed dataset is used to train and evaluate a series of neural network architectures, being a multilayer perceptron, a convolutional neural network, a U-Net, a residual neural network, a vision transformer and a compact convolutional transformer. An ensemble of neural networks is used to further increase performance. The ensemble network is used to demonstrate fully automated elemental mapping in a spectrum image, both by directly mapping the predicted elemental content and by using the predicted content as input for a physical model-based mapping.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001052937600046	Publication Date	2023-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.6	Times cited		Open Access	OpenAccess
	Notes	A.A. would like to acknowledge the resources and services used in this work provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. J.V. acknowledges the IMPRESS project. The IMPRESS project has received funding from the HORIZON EUROPE framework program for research and innovation under grant agreement n. 101094299.			Approved	Most recent IF: 4.6; 2023 IF: 4.259
	Call Number	UA @ admin @ c:irua:198647			Serial	8846
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	Author	Arenas Esteban, D.; Pacquets, L.; Choukroun, D.; Hoekx, S.; Kadu, A.A.; Schalck, J.; Daems, N.; Breugelmans, T.; Bals, S.
	Title	3D characterization of the structural transformation undergone by Cu@Ag core-shell nanoparticles following CO₂ reduction reaction			Type	A1 Journal article
	Year	2023	Publication	Chemistry of materials	Abbreviated Journal
	Volume	35	Issue	17	Pages	6682-6691
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	The increasing use of metallic nanoparticles (NPs) is significantly advancing the field of electrocatalysis. In particular, Cu/Ag bimetallic interfaces are widely used to enhance the electrochemical CO2 reduction reaction (eCO(2)RR) toward CO and, more recently, C-2 products. However, drastic changes in the product distribution and performance when Cu@Ag core-shell configurations are used can often be observed under electrochemical reaction conditions, especially during the first few minutes of the reaction. Possible structural changes that generate these observations remain underexplored; therefore, the structure-property relationship is hardly understood. In this study, we use electron tomography to investigate the structural transformation mechanism of Cu@Ag core-shells NPs during the critical first minutes of the eCO(2)RR. In this manner, we found that the crystallinity of the Cu seed determines whether the formation of a complete and homogeneous Ag shell is possible. Moreover, by tracking the particles' transformations, we conclude that modifications of the Cu-Ag interface and Cu2O enrichment at the surface of the NPs are key factors contributing to the product generation changes. These insights provide a better understanding of how bimetallic core-shell NPs transform under electrochemical conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001061530700001	Publication Date	2023-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756; 1520-5002	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited	1	Open Access	Not_Open_Access: Available from 29.02.2024
	Notes	L.P. was supported through a PhD fellowship for strategicbasic research (1S56920N) of the Research Foundation – Flanders(FWO). S.H. was supported through a PhD fellowship for strategic basicresearch (1S42623N) of the Research Foundation – Flanders (FWO).S.B., D.A.E., and A.A.K. acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO. This research was financed by the researchcouncil of the University of Antwerp (BOF-GOA 33928).			Approved	Most recent IF: 8.6; 2023 IF: 9.466
	Call Number	UA @ admin @ c:irua:199187			Serial	8825
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	Author	Arteaga Cardona, F.; Jain, N.; Popescu, R.; Busko, D.; Madirov, E.; Arús, B.A.; Gerthsen, D.; De Backer, A.; Bals, S.; Bruns, O.T.; Chmyrov, A.; Van Aert, S.; Richards, B.S.; Hudry, D.
	Title	Preventing cation intermixing enables 50% quantum yield in sub-15 nm short-wave infrared-emitting rare-earth based core-shell nanocrystals			Type	A1 Journal Article
	Year	2023	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	14	Issue	1	Pages	4462
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Short-wave infrared (SWIR) fluorescence could become the new gold standard in optical imaging for biomedical applications due to important advantages such as lack of autofluorescence, weak photon absorption by blood and tissues, and reduced photon scattering coefficient. Therefore, contrary to the visible and NIR regions, tissues become translucent in the SWIR region. Nevertheless, the lack of bright and biocompatible probes is a key challenge that must be overcome to unlock the full potential of SWIR fluorescence. Although rare-earth-based core-shell nanocrystals appeared as promising SWIR probes, they suffer from limited photoluminescence quantum yield (PLQY). The lack of control over the atomic scale organization of such complex materials is one of the main barriers limiting their optical performance. Here, the growth of either homogeneous (α-NaYF<sub>4</sub>) or heterogeneous (CaF<sub>2</sub>) shell domains on optically-active α-NaYF<sub>4</sub>:Yb:Er (with and without Ce<sup>3+</sup>co-doping) core nanocrystals is reported. The atomic scale organization can be controlled by preventing cation intermixing only in heterogeneous core-shell nanocrystals with a dramatic impact on the PLQY. The latter reached 50% at 60 mW/cm<sup>2</sup>; one of the highest reported PLQY values for sub-15 nm nanocrystals. The most efficient nanocrystals were utilized for in vivo imaging above 1450 nm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001037058500022	Publication Date	2023-07-25
	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	1	Open Access	OpenAccess
	Notes	D.H. would like to thank Dominique Ectors (Bruker AXS GmbH, Karlsruhe, Germany) for assistance and discussion on the PXRD data and TOPAS evaluations. The authors would like to acknowledge the financial support provided by the Helmholtz Association via: i) the Professorial Recruitment Initiative Funding (B.S.R.); ii) the Research Field Energy – Program Materials and Technologies for the Energy Transition – Topic 1 Photovoltaics (F.A.C., D.B., E.M., B.S.R., D.H.). This project received funding from the European Union’s Horizon 2020 innovation programme under grant agreement 823717. This work was supported by the European Research Council (grant 770887-PICOMETRICS to S.V.A. and Grant 815128-REALNANO to S.B.). The authors acknowledge financial support from the ResearchFoundation Flanders (FWO, Belgium) through project fundings (G.0346.21 N to S.V.A. and S.B.) and a postdoctoral grant (A.D.B.). The authors (B.A.A., O.T.B. and A.C.) acknowledge funding from the Helmholtz Zentrum München, the DFG-Emmy Noether program (BR 5355/2-1) and from the CZI Deep Tissue Imaging (DTI-0000000248). The authors (O.T.B. and D.H.) would like to thank the Helmholtz Imaging (ZT-I-PF-4-038-BENIGN).			Approved	Most recent IF: 16.6; 2023 IF: 12.124
	Call Number	EMAT @ emat @c:irua:198158			Serial	8808
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	Author	Avranovich Clerici, E.; De Meyer, S.; Vanmeert, F.; Legrand, S.; Monico, L.; Miliani, C.; Janssens, K.
	Title	Multi-scale X-ray imaging of the pigment discoloration processes triggered by chlorine compounds in the Upper Basilica of Saint Francis of Assisi			Type	A1 Journal article
	Year	2023	Publication	Molecules: a journal of synthetic chemistry and natural product chemistry	Abbreviated Journal
	Volume	28	Issue	16	Pages	6106-6123
	Keywords	A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	In this paper, the chromatic alteration of various types of paints, present on mural painting fragments derived from the vaults of The Upper Basilica of Saint Francis of Assisi in Italy (12th-13th century), is studied using synchrotron radiation. Six painted mural fragments, several square centimeters in size, were available for analysis, originating from the ceiling paintings attributed to Cimabue and Giotto; they correspond to originally white, blue/green, and brown/yellow/orange areas showing discoloration. As well as collecting macroscopic X-ray fluorescence and diffraction maps from the entire fragments in the laboratory and at the SOLEIL synchrotron, corresponding paint cross-sections were also analyzed using microscopic X-ray fluorescence and powder diffraction mapping at the PETRA-III synchrotron. Numerous secondary products were observed on the painted surfaces, such as (a) copper tri-hydroxychloride in green/blue areas; (b) corderoite and calomel in vermillion red/cinnabar-rich paints; (c) plattnerite and/or scrutinyite assumed to be oxidation products of (hydro)cerussite (2PbCO(3)center dot Pb(OH)(2)) in the white areas, and (d) the calcium oxalates whewellite and weddellite. An extensive presence of chlorinated metal salts points to the central role of chlorine-containing compounds during the degradation of the 800-year-old paint, leading to, among other things, the formation of the rare mineral cumengeite (21PbCl(2)center dot 20Cu(OH) (2) center dot 6H(2)O).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001056388600001	Publication Date	2023-08-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1420-3049	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.6; 2023 IF: 2.861
	Call Number	UA @ admin @ c:irua:199265			Serial	8902
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	Author	Baetens, D.; Schoofs, K.; Somers, N.; Denys, S.
	Title	A brief review on Multiphysics modelling of the various physical and chemical phenomena occurring in active oxidation reactors			Type	A1 Journal article
	Year	2023	Publication	Current opinion in green and sustainable chemistry	Abbreviated Journal
	Volume	40	Issue		Pages	100764-100766
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Heterogeneous photocatalysis can be used as an advanced oxidation technology frequently studied for application in photoreactors for air and water treatment. Extensive experimental investigation entails high costs and is also time consuming. Multiphysics modelling, a relatively new numerical method, provides a cost-effective and valuable alternative. By reconstructing the reactor geometry in dedicated software, meshing it and solving for occurring physical and chemical phenomena, Multiphysics models can be used to evaluate the performance of different reactor designs, increase insight into the occurring phenomena and study the influence of operational parameters on reactor performance. Finally, Multiphysics models are also developed for various applications like optimising the operational parameters, creating the ideal reactor design or scaling up a lab-scale reactor to a realistic prototype.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000947344000001	Publication Date	2023-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2452-2236	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	9.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.3; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:195208			Serial	7278
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	Author	Bagherpour, A.; Baral, P.; Colla, M.-S.; Orekhov, A.; Idrissi, H.; Haye, E.; Pardoen, T.; Lucas, S.
	Title	Tailoring Mechanical Properties of a-C:H:Cr Coatings			Type	A1 Journal Article
	Year	2023	Publication	Coatings	Abbreviated Journal	Coatings
	Volume	13	Issue	12	Pages	2084
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	The development of coatings with tunable performances is critical to meet a wide range of technological applications each one with different requirements. Using the plasma-enhanced chemical vapor deposition (PECVD) process, scientists can create hydrogenated amorphous carbon coatings doped with metal (a-C:H:Me) with a broad range of mechanical properties, varying from those resembling polymers to ones resembling diamond. These diverse properties, without clear relations between the different families, make the material selection and optimization difficult but also very rich. An innovative approach is proposed here based on projected performance indices related to fracture energy, strength, and stiffness in order to classify and optimize a-C:H:Me coatings. Four different a-C:H:Cr coatings deposited by PECVD with Ar/C2H2 discharge under different bias voltage and pressures are investigated. A path is found to produce coatings with a selective critical energy release rate between 5–125 J/m2 without compromising yield strength (1.6–2.7 GPa) and elastic limit (≈0.05). Finally, fine-tuned coatings are categorized to meet desired applications under different testing conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001136013600001	Publication Date	2023-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-6412	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes	Walloon region under the PDR FNRS, C 62/5—PDR/OL 33677636 ; Belgian National Fund for Scientific Research, CDR—J.0113.20 ; National Fund for Scientific Reaserch;			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:202390			Serial	8982
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	Author	Bathula, G.; Rana, S.; Bandalla, S.; Dosarapu, V.; Mavurapu, S.; Rajeevan, V.V.A.; Sharma, B.; Jonnalagadda, S.B.; Baithy, M.; Vasam, C.S.
	Title	The role of WO_x and dopants (ZrO₂ and SiO₂) on CeO₂-based nanostructure catalysts in the selective oxidation of benzyl alcohol to benzaldehyde under ambient conditions			Type	A1 Journal article
	Year	2023	Publication	RSC advances	Abbreviated Journal
	Volume	13	Issue	51	Pages	36242-36253
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Herein, the efficacy of WOx-promoted CeO2-SiO2 and CeO2-ZrO2 mixed oxide catalysts in the solvent-free selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as an oxidant is reported. We evaluated the effects of the oxidant and catalyst concentration, reaction duration, and temperature on the reaction with an aim to optimize the reaction conditions. The as-prepared CeO2, CeO2-ZrO2, CeO2-SiO2, WOx/CeO2, WOx/CeO2-ZrO2, and WOx/CeO2-SiO2 catalysts were characterized by X-ray diffraction (XRD), N-2 adsorption-desorption, Raman spectroscopy, temperature-programmed desorption of ammonia (TPD-NH3), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). These characterisation results indicated that the WOx/CeO2-SiO2 catalyst possessed improved physicochemical (i.e., structural, textural, and acidic) properties owing to the strong interactivity between WOx and CeO2-SiO2. A higher number of Ce3+ ions (I-u '''/I-Total) were created with the WOx/CeO2-SiO2 catalyst than those with the other catalysts in this work, indicating the generation of a high number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst exhibited a high conversion of benzyl alcohol (>99%) and a high selectivity (100%) toward benzaldehyde compared to the other promoted catalysts (i.e., WOx/CeO2 and WOx/CeO2-ZrO2), which is attributed to the smaller particle size of the WOx and CeO2 and their high specific surface area, more significant number of acidic sites, and superior number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst could be quickly recovered and utilized at least five times without suffering any appreciable activity loss.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001123102800001	Publication Date	2023-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202115			Serial	9107
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	Author	Beckwee, E.J.; Watson, G.; Houlleberghs, M.; Arenas Esteban, D.; Bals, S.; Van Der Voort, P.; Breynaert, E.; Martens, J.; Baron, G.V.; Denayer, J.F.M.
	Title	Enabling hydrate-based methane storage under mild operating conditions by periodic mesoporous organosilica nanotubes			Type	A1 Journal article
	Year	2023	Publication	Heliyon	Abbreviated Journal
	Volume	9	Issue	7	Pages	e17662-14
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Biomethane is a renewable natural gas substitute produced from biogas. Storage of this sustainable energy vector in confined clathrate hydrates, encapsulated in the pores of a host material, is a highly promising avenue to improve storage capacity and energy efficiency. Herein, a new type of periodic mesoporous organosilica (PMO) nanotubes, referred to as hollow ring PMO (HR-PMO), capable of promoting methane clathrate hydrate formation under mild working conditions (273 K, 3.5 MPa) and at high water loading (5.1 g water/g HR-PMO) is reported. Gravimetric uptake measurements reveal a steep single-stepped isotherm and a noticeably high methane storage capacity (0.55 g methane/g HR-PMO; 0.11 g methane/g water at 3.5 MPa). The large working capacity throughout consecutive pressure-induced clathrate hydrate formationdissociation cycles demonstrates the material's excellent recyclability (97% preservation of capacity). Supported by ex situ cryo-electron tomography and x-ray diffraction, HR-PMO nanotubes are hypothesized to promote clathrate hydrate nucleation and growth by distribution and confinement of water in the mesopores of their outer wall, along the central channels of the nanotubes and on the external nanotube surface. These findings showcase the potential for application of organosilica materials with hierarchical and interconnected pore systems for pressure-based storage of biomethane in confined clathrate hydrates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001056264100001	Publication Date	2023-06-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2405-8440	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	4	Open Access	OpenAccess
	Notes	E.J.B., G.W. and M.H. contributed equally to this work. M.H. acknowledges FWO for an FWO-SB fellowship. All authors acknowledge VLAIO for Moonshot funding (ARCLATH, n ? HBC.2019.0110, ARCLATH2, n ? HBC.2021.0254) . J.A.M. acknowledges the Flemish Government for long-term structural funding (Methusalem) and department EWI for infrastructure investment via the Hermes Fund (AH.2016.134) . NMRCoRe acknowledges the Flemish government, department EWI for financial support as International Research Infrastructure (I001321N: Nuclear Magnetic Resonance Spectroscopy Platform for Molecular Water Research) . J.A.M. acknowledges the European Research Council (ERC) for an Advanced Research Grant under the European Union's Horizon 2020 research and innovation program under grant agreement No. 834134 (WATUSO) . S.B acknowledges financial support by the Research Foundation Flanders (FWO grant G.0381.16N) . This project also received funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO) .			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:199249			Serial	8862
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	Author	Bekaert, J.
	Title	Phonon-mediated superconductivity in ternary silicides X₄ CoSi (X = Nb, Ta)			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	108	Issue	13	Pages	134504-134507
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The superconducting properties of two recently synthesized ternary silicides with unit formula X<sub>4</sub>CoSi (X = Nb, Ta) are investigated through ab initio calculations combined with Eliashberg theory. Interestingly, their crystal structure comprises interlocking honeycomb networks of Nb/Ta atoms. Nb<sub>4</sub>CoSi is found to harbor better conditions for phonon-mediated superconductivity, as it possesses a higher density of states at the Fermi level, fostering stronger electron-phonon coupling. The superconducting critical temperatures (T<sub>c</sub>) follow the same trend, with Nb<sub>4</sub>CoSi having a twice higher value than Ta<sub>4</sub>CoSi. Furthermore, the calculated T<sub>c</sub> values (5.9 K vs 3.1 K) agree excellently with the experimentally obtained ones, establishing superconductivity in this new materials class as mediated by the electron-phonon coupling. Furthermore, my calculations show that the superconducting properties of these compounds do not simply correlate with the parameters of their honeycomb networks, contrary to proposals raised in the literature. Rather, their complete fermiology and phonon spectrum should be taken into account in order to explain their respective superconducting properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001140080300003	Publication Date	2023-10-17
	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
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:201445			Serial	9071
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	Author	Bekaert, J.; Bringmans, L.; Milošević, M.V.
	Title	Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems			Type	A1 Journal article
	Year	2023	Publication	Journal of physics : condensed matter	Abbreviated Journal
	Volume	35	Issue	32	Pages	325602-325610
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000986281900001	Publication Date	2023-05-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.7; 2023 IF: 2.649
	Call Number	UA @ admin @ c:irua:196664			Serial	8875
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	Author	Bellizotti Souza, J.C.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A.
	Title	Spontaneous skyrmion conformal lattice and transverse motion during dc and ac compression			Type	A1 Journal article
	Year	2023	Publication	New journal of physics	Abbreviated Journal
	Volume	25	Issue	5	Pages	053020-15
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We use atomistic-based simulations to investigate the behavior of ferromagnetic skyrmions being continuously compressed against a rigid wall under dc and ac drives. The compressed skyrmions can be annihilated close to the wall and form a conformal crystal with both a size and a density gradient, making it distinct from conformal crystals observed previously for superconducting vortices and colloidal particles. For both dc and ac driving, the skyrmions can move transverse to the compression direction due to a combination of density and size gradients. Forces in the compression direction are converted by the Magnus force into transverse motion. Under ac driving, the amount of skyrmion annihilation is reduced and we find a skyrmion Magnus ratchet pump. We also observe shear banding in which skyrmions near the wall move up to twice as fast as skyrmions further from the wall. When we vary the magnitude of the applied drive, we find a critical current above which the skyrmions are completely annihilated during a time scale that depends on the magnitude of the drive. By varying the magnetic parameters, we find that the transverse motion is strongly dependent on the skyrmion size. Smaller skyrmions are more rigid, which interferes with the size gradient and destroys the transverse motion. We also confirm the role of the size gradient by comparing our atomistic simulations with a particle-based model, where we find that the transverse motion is only transient. Our results are relevant for applications where skyrmions encounter repulsive magnetic walls, domain walls, or interfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000994003200001	Publication Date	2023-05-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3; 2023 IF: 3.786
	Call Number	UA @ admin @ c:irua:197365			Serial	8934
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	Author	Benedet, M.; Andrea Rizzi, G.; Gasparotto, A.; Gauquelin, N.; Orekhov, A.; Verbeeck, J.; Maccato, C.; Barreca, D.
	Title	Functionalization of graphitic carbon nitride systems by cobalt and cobalt-iron oxides boosts solar water oxidation performances			Type	A1 Journal article
	Year	2023	Publication	Applied surface science	Abbreviated Journal
	Volume	618	Issue		Pages	156652
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The ever-increasing energy demand from the world population has made the intensive use of fossil fuels an overarching threat to global environment and human health. An appealing alternative is offered by sunlight-assisted photoelectrochemical water splitting to yield carbon-free hydrogen fuel, but kinetic limitations associated to the oxygen evolution reaction (OER) render the development of cost-effective, eco-friendly and stable electrocatalysts an imperative issue. In the present work, OER catalysts based on graphitic carbon nitride (g-C3N4) were deposited on conducting glass substrates by a simple decantation procedure, followed by functionalization with low amounts of nanostructured CoO and CoFe2O4 by radio frequency (RF)-sputtering, and final annealing under inert atmosphere. A combination of advanced characterization tools was used to investigate the interplay between material features and electrochemical performances. The obtained results highlighted the formation of a p-n junction for the g-C3N4-CoO system, whereas a Z-scheme junction accounted for the remarkable performance enhancement yielded by g-C3N4-CoFe2O4. The intimate contact between the system components also afforded an improved electrocatalyst stability in comparison to various bare and functionalized g-C3N4-based systems. These findings emphasize the importance of tailoring g-C3N4 chemico-physical properties through the dispersion of complementary catalysts to fully exploit its applicative potential.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000950654300001	Publication Date	2023-02-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited	11	Open Access	OpenAccess
	Notes	The authors gratefully acknowledge financial support from CNR (Progetti di Ricerca @CNR – avviso 2020 – ASSIST), Padova University (P-DiSC#04BIRD2020-UNIPD EUREKA, DOR 2020–2022), AMGA Foundation (NYMPHEA project), INSTM Consortium (INSTM21PDGASPAROTTO – NANOMAT, INSTM21PDBARMAC – ATENA) and the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. The FWO-Hercules fund G0H4316N 'Direct electron detector for soft matter TEM' is also acknowledged. Many thanks are due to Prof. Luca Gavioli (Università Cattolica del Sacro Cuore, Brescia, Italy) and Dr. Riccardo Lorenzin (Department of Chemical Sciences, Padova University, Italy) for their invaluable technical support.; esteem3reported; esteem3TA			Approved	Most recent IF: 6.7; 2023 IF: 3.387
	Call Number	EMAT @ emat @c:irua:196150			Serial	7376
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	Author	Benedoue, S.; Benedet, M.; Gasparotto, A.; Gauquelin, N.; Orekhov, A.; Verbeeck, J.; Seraglia, R.; Pagot, G.; Rizzi, G.A.; Balzano, V.; Gavioli, L.; Noto, V.D.; Barreca, D.; Maccato, C.
	Title	Insights into the Photoelectrocatalytic Behavior of gCN-Based Anode Materials Supported on Ni Foams			Type	A1 Journal article
	Year	2023	Publication	Nanomaterials	Abbreviated Journal	Nanomaterials-Basel
	Volume	13	Issue	6	Pages	1035
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Graphitic carbon nitride (gCN) is a promising n-type semiconductor widely investigated for photo-assisted water splitting, but less studied for the (photo)electrochemical degradation of aqueous organic pollutants. In these fields, attractive perspectives for advancements are offered by a proper engineering of the material properties, e.g., by depositing gCN onto conductive and porous scaffolds, tailoring its nanoscale morphology, and functionalizing it with suitable cocatalysts. The present study reports on a simple and easily controllable synthesis of gCN flakes on Ni foam substrates by electrophoretic deposition (EPD), and on their eventual decoration with Co-based cocatalysts [CoO, CoFe2O4, cobalt phosphate (CoPi)] via radio frequency (RF)-sputtering or electrodeposition. After examining the influence of processing conditions on the material characteristics, the developed systems are comparatively investigated as (photo)anodes for water splitting and photoelectrocatalysts for the degradation of a recalcitrant water pollutant [potassium hydrogen phthalate (KHP)]. The obtained results highlight that while gCN decoration with Co-based cocatalysts boosts water splitting performances, bare gCN as such is more efficient in KHP abatement, due to the occurrence of a different reaction mechanism. The related insights, provided by a multi-technique characterization, may provide valuable guidelines for the implementation of active nanomaterials in environmental remediation and sustainable solar-to-chemical energy conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000960297000001	Publication Date	2023-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-4991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.3	Times cited	3	Open Access	OpenAccess
	Notes	The present work was financially supported by CNR (Progetti di Ricerca @CNR—avviso 2020—ASSIST), Padova University (P-DiSC#04BIRD2020-UNIPD EUREKA, DOR 2020–2022), AMGA Foundation (NYMPHEA project), INSTM Consortium (INSTM21PDGASPAROTTO—NANOMAT, INSTM21PDBARMAC—ATENA) and the European Union’s Horizon 2020 research and innovation program under grant agreement No. 823717—ESTEEM3. The FWO-Hercules fund G0H4316N ‘Direct electron detector for soft matter TEM’ is also acknowledged. Many thanks are also due to Dr. Riccardo Lorenzin for his support to experimental activities.; esteem3reported; esteem3TA			Approved	Most recent IF: 5.3; 2023 IF: 3.553
	Call Number	EMAT @ emat @c:irua:196115			Serial	7378
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	Author	Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D.
	Title	Plasmonic effects in the neutralization of slow ions at a metallic surface			Type	A1 Journal Article
	Year	2023	Publication	Contributions to Plasma Physics	Abbreviated Journal	Contrib. Plasma Phys
	Volume		Issue		Pages
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001067651300001	Publication Date	2023-09-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0863-1042	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.6	Times cited		Open Access	Not_Open_Access
	Notes	We acknowledge the financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 1.6; 2023 IF: 1.44
	Call Number	EMAT @ emat @c:irua:200330			Serial	8962
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	Author	Bhatia, H.; Keshavarz, M.; Martin, C.; Van Gaal, L.; Zhang, Y.; de Coen, B.; Schrenker, N.J.; Valli, D.; Ottesen, M.; Bremholm, M.; Van de Vondel, J.; Bals, S.; Hofkens, J.; Debroye, E.
	Title	Achieving High Moisture Tolerance in Pseudohalide Perovskite Nanocrystals for Light-Emitting Diode Application			Type	A1 Journal Article
	Year	2023	Publication	ACS Applied Optical Materials	Abbreviated Journal	ACS Appl. Opt. Mater.
	Volume	1	Issue	6	Pages	1184-1191
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	The addition of potassium thiocyanate (KSCN) to the FAPbBr3 structure and subsequent post-treatment of nanocrystals (NCs) lead to high quantum confinement, resulting in a photoluminescent quantum yield (PLQY) approaching unity and microsecond decay times. This synergistic approach demonstrated exceptional stability under humid conditions, retaining 70% of the PLQY for over a month, while the untreated NCs degrade within 24 h. Additionally, the devices incorporating the post-treated NCs displayed 1.5% external quantum efficiency (EQE), a 5-fold improvement over untreated devices. These results provide promising opportunities for the use of perovskites in moisture-stable optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2023-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2771-9855	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	Hercules Foundation, HER/11/14 ; European Commission; Ministerio de Ciencia e Innovaci?n, PID2021-128761OA-C22 ; European Regional Development Fund; Vlaamse regering, CASAS2 Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, 1238622N 1514220N 1S45223N G.0B39.15 G.0B49.15 G098319N S002019N ZW15_09-GOH6316 ; Onderzoeksraad, KU Leuven, C14/19/079 db/21/006/bm iBOF-21-085 STG/21/010 ; Junta de Comunidades de Castilla-La Mancha, SBPLY/21/180501/000127 ; H2020 European Research Council, 642196 815128 ;			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:201011			Serial	8975
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