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	Author	Van Grieken, R.; Speecke, A.; Hoste, J.
	Title	Spatial neutron flux distributions around A 14 MeV neutron generator			Type	A3 Journal article
	Year	1972	Publication	Journal of radioanalytical chemistry	Abbreviated Journal
	Volume	10	Issue	1	Pages	95-104
	Keywords	A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The neutron flux distribution in the vicinity of 30, 20 and 10 mm diameter targets is measured by irradiating concentric ring-type iron monitors at different distances from the target and counting the induced56Mn activity. Considering the many uncertainties, satisfactory agreement was found between theory and experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2006-11-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0134-0719; 2064-2857	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:116452			Serial	8567
Permanent link to this record



	Author	Parrilla, M.; Slosse, A.; Van Echelpoel, R.; Montiel, F.N.; Langley, A.R.; Van Durme, F.; De Wael, K.
	Title	Rapid on-site detection of illicit drugs in smuggled samples with a portable electrochemical device			Type	A1 Journal article
	Year	2022	Publication	Chemosensors	Abbreviated Journal
	Volume	10	Issue	3	Pages	108-116
	Keywords	A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	The smuggling of illicit drugs urges the development of new tools for rapid on-site identification in cargos. Current methods rely on presumptive color tests and portable spectroscopic techniques. However, these methods sometimes exhibit inaccurate results due to commonly used cutting agents, the colorful nature of the sample or because the drugs are smuggled in common goods. Interestingly, electrochemical sensors can deal with these specific problems. Herein, an electrochemical device is presented that uses affordable screen-printed electrodes for the electrochemical profiling of several illicit drugs by square-wave voltammetry (SWV). The identification of the illicit compound is based on the oxidation potential of the analyte. Hence, a library of electrochemical profiles is built upon the analysis of illicit drugs and common cutting agents. This library allows the design of a tailor-made script that enables the identification of each drug through a user-friendly interface (laptop or mobile phone). Importantly, the electrochemical test is compared by analyzing 48 confiscated samples with other portable devices based on Raman and FTIR spectroscopy as well as a laboratory standard method (i.e., gas chromatography-mass spectrometry). Overall, the electrochemical results, obtained through the analysis of different samples from confiscated cargos at an end-user site, present a promising alternative to current methods, offering low-cost and rapid testing in the field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000775813500001	Publication Date	2022-03-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2227-9040	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:187766			Serial	8920
Permanent link to this record



	Author	Kirschhock, C.E.A.; Kremer, S.P.B.; Vermant, J.; Van Tendeloo, G.; Jacobs, P.A.; Martens, J.A.
	Title	Design and synthesis of hierarchical materials from ordered zeolitic building units			Type	A1 Journal article
	Year	2005	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	11	Issue	15	Pages	4306-4313
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000230761400001	Publication Date	2005-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	93	Open Access
	Notes				Approved	Most recent IF: 5.317; 2005 IF: 4.907
	Call Number	UA @ lucian @ c:irua:60019			Serial	658
Permanent link to this record



	Author	Fröba, M.; Köhn, R.; Bouffaud, G.; Richard, O.; Van Tendeloo, G.
	Title	_Fe₂O₃ nanoparticles with mesoporous MCM-48 silica: in situ formation and characterisation			Type	A1 Journal article
	Year	1999	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	11	Issue		Pages	2858-2865
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000083261100032	Publication Date	2002-07-26
	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	9.466	Times cited	202	Open Access
	Notes				Approved	Most recent IF: 9.466; 1999 IF: 3.273
	Call Number	UA @ lucian @ c:irua:29721			Serial	3530
Permanent link to this record



	Author	Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G.
	Title	ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications			Type	A1 Journal article
	Year	2010	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	11	Issue	11	Pages	2337-2340
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000281061500008	Publication Date	2010-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235;1439-7641;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	38	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 3.075; 2010 IF: 3.340
	Call Number	UA @ lucian @ c:irua:84594			Serial	3935
Permanent link to this record



	Author	Bal, K.M.; Neyts, E.C.
	Title	Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds			Type	A1 Journal article
	Year	2015	Publication	Journal of chemical theory and computation	Abbreviated Journal	J Chem Theory Comput
	Volume	11	Issue	11	Pages	4545-4554
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362921700004	Publication Date	2015-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited	41	Open Access
	Notes	K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. 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), funded by the Hercules Foundation and the Flemish Government−Department EWI.			Approved	Most recent IF: 5.245; 2015 IF: 5.498
	Call Number	c:irua:128183			Serial	3991
Permanent link to this record



	Author	Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	11	Issue	2	Pages	401-406
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present an approach to incorporate the eﬀect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a speciﬁcally tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational eﬃcacy and mode selectivity of vibrationally stimulated reactions can then be quantiﬁed in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We ﬁrst validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the eﬀect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000508473400008	Publication Date	2020-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited		Open Access
	Notes	Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI.			Approved	Most recent IF: 5.7; 2020 IF: 9.353
	Call Number	PLASMANT @ plasmant @c:irua:165587			Serial	5442
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	Author	Florea, A.; De Jong, M.; De Wael, K.
	Title	Electrochemical strategies for the detection of forensic drugs			Type	A1 Journal article
	Year	2018	Publication	Current opinion in electrochemistry	Abbreviated Journal
	Volume	11	Issue	11	Pages	34-40
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Illicit drugs consumption and trafficking is spread worldwide and remains an increasing challenge for local authorities. Forensic drugs and their metabolites are released into wastewaters due to human excretion after illegal consumption of drugs and occasionally due to disposal of clandestine laboratory wastes into sewage systems, being recently classified as the latest group of emerging pollutants. Hence, it is essential to have efficient and accurate methods to detect these type of compounds in seized street samples, biological fluids and wastewaters in order to reduce and prevent trafficking and consumption and negative effects on aquatic systems. Electrochemical strategies offer a fast, portable, low-cost and accurate alternative to chromatographic and spectrometric methods, for the analysis of forensic drugs and metabolites in different matrices. Recent electrochemical strategies applied to the detection of illicit drugs in wastewaters, biological fluids and street samples are presented in this review, together with the impact of drug consumption on the environment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000453710900007	Publication Date	2018-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2451-9103; 2451-9111	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	7	Open Access
	Notes	; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. The authors also acknowledge financial support from BELSPO, IOF-SBO and UAntwerp. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:152366			Serial	5597
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	Author	González-Rubio, G.; Milagres de Oliveira, T.; Albrecht, W.; Díaz-Núñez, P.; Castro-Palacio, J.C.; Prada, A.; González, R.I.; Scarabelli, L.; Bañares, L.; Rivera, A.; Liz-Marzán, L.M.; Peña-Rodríguez, O.; Bals, S.; Guerrero-Martínez, A.
	Title	Formation of Hollow Gold Nanocrystals by Nanosecond Laser Irradiation			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	11	Issue	11	Pages	670-677
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The irradiation of spherical gold nanoparticles (AuNPs) with nanosecond laser pulses induces shape transformations yielding nanocrystals with an inner cavity. The concentration of the stabilizing surfactant, the use of moderate pulse fluences, and the size of the irradiated AuNPs determine the efficiency of the process and the nature of the void. Hollow nanocrystals are obtained when molecules from the surrounding medium (e.g., water and organic matter derived from the surfactant) are trapped during laser pulse irradiation. These experimental observations suggest the existence of a subtle balance between the heating and cooling processes experienced by the nanocrystals, which induce their expansion and subsequent recrystallization keeping exogenous matter inside. The described approach provides valuable insight into the mechanism of interaction of pulsed nanosecond laser with AuNPs, along with interesting prospects for the development of hollow plasmonic nanoparticles with potential applications related to gas and liquid storage at the nanoscale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000512223400012	Publication Date	2020-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited	15	Open Access	OpenAccess
	Notes	This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00, PGC2018-096444-B-I00, ENE2015-70300-C3-3, and MAT2017-86659-R), the EUROfusion Consortium (Grant ENR-IFE19.CCFE-01) and the Madrid Regional Government (Grants P2018/NMT-4389 and P2018/EMT-4437). This project has received funding from the European Commission (grant 731019, EUSMI & grant 823717, ESTEEM3). The publication is based also upon work from COST Action TUMIEE (CA17126). The facilities provided by the Center for Ultrafast Lasers at Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by the Centro de Supercomputacion y Visualizacion de Madrid (CeSViMa). L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant MDM-2017-0720). This project has also received funding from the European Research Council (ERC Consolidator Grant 815128, REALNANO). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant 797153, SOPMEN). A.P. and R.I.G. acknowledge the support of FONDECYT under Grants 3190123 and 11180557 and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia FB-0807. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).; sygma; esteem3JRA; esteem3reported			Approved	Most recent IF: 5.7; 2020 IF: 9.353
	Call Number	EMAT @ emat @c:irua:166504			Serial	6334
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	Author	Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
	Title	Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	11	Issue	17	Pages	7363-7370
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569375400061	Publication Date	2020-08-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited	35	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ;			Approved	Most recent IF: 5.7; 2020 IF: 9.353
	Call Number	UA @ admin @ c:irua:171996			Serial	6546
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	Author	Leemans, J.; Singh, S.; Li, C.; Ten Brinck, S.; Bals, S.; Infante, I.; Moreels, I.; Hens, Z.
	Title	Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	11	Issue	9	Pages	3339-3344
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000535177500024	Publication Date	2020-05-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited	24	Open Access	OpenAccess
	Notes	Universiteit Gent, GOA 01G01019 ; Fonds Wetenschappelijk Onderzoek, 17006602 FWO17/PDO/184 ; H2020 European Research Council, 714876 Phocona 815128 Realnano ; SIM-Flanders, SBO-QDOCCO ; Z.H. and S.B. acknowledge support by SIM-Flanders (SBO-QDOCCO). Z.H. acknowledges support by FWO-Vlaanderen (research project 17006602). Z.H. and I.M. acknowledge support by Ghent University (GOA n◦ 01G01019). J.L. acknowledges FWO-vlaanderen for a fellowship (SB PhD fellow at FWO). Sh.S acknowledges FWO postdoctoral funding (FWO17/PDO/184). This project has further received funding from the European Research Counsil under the European Union’s Horizon 2020 research and innovation programme (ERC Consolidator grant no. 815128 REALNANO and starting grant no. 714876 PHOCONA).; sygma			Approved	Most recent IF: 5.7; 2020 IF: 9.353
	Call Number	EMAT @ emat @c:irua:173994			Serial	6657
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	Author	Tsonev, I.; O’Modhrain, C.; Bogaerts, A.; Gorbanev, Y.
	Title	Nitrogen Fixation by an Arc Plasma at Elevated Pressure to Increase the Energy Efficiency and Production Rate of NO_x			Type	A1 Journal article
	Year	2023	Publication	ACS Sustainable Chemistry and Engineering	Abbreviated Journal
	Volume	11	Issue	5	Pages	1888-1897
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-based nitrogen fixation for fertilizer production is an attractive alternative to the fossil fuel-based industrial processes. However, many factors hinder its applicability, e.g., the commonly observed inverse correlation between energy consumption and production rates or the necessity to enhance the selectivity toward NO2, the desired product for a more facile formation of nitrate-based fertilizers. In this work, we investigated the use of a rotating gliding arc plasma for nitrogen fixation at elevated pressures (up to 3 barg), at different feed gas flow rates and composition. Our results demonstrate a dramatic increase in the amount of NOx produced as a function of increasing pressure, with a record-low EC of 1.8 MJ/(mol N) while yielding a high production rate of 69 g/h and a high selectivity (94%) of NO2. We ascribe this improvement to the enhanced thermal Zeldovich mechanism and an increased rate of NO oxidation compared to the back reaction of NO with atomic oxygen, due to the elevated pressure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000924366700001	Publication Date	2023-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G0G2322N ; Horizon 2020 Framework Programme, 965546 ;			Approved	Most recent IF: 8.4; 2023 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:194281			Serial	7239
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	Author	Eshtehardi, H.A.; van 't Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A.
	Title	Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency			Type	A1 Journal article
	Year	2023	Publication	ACS Sustainable Chemistry and Engineering	Abbreviated Journal
	Volume	11	Issue	5	Pages	1720-1733
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is emerging for plasma-assisted gas conversion processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000926412800001	Publication Date	2023-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;			Approved	Most recent IF: 8.4; 2023 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:195377			Serial	7241
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	Author	Vervloessem, E.; Gromov, M.; De Geyter, N.; Bogaerts, A.; Gorbanev, Y.; Nikiforov, A.
	Title	NH₃and HNO_xFormation and Loss in Nitrogen Fixation from Air with Water Vapor by Nonequilibrium Plasma			Type	A1 Journal article
	Year	2023	Publication	ACS Sustainable Chemistry and Engineering	Abbreviated Journal
	Volume	11	Issue	10	Pages	4289-4298
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The current global energy crisis indicated that increasing our insight into nonfossil fuel nitrogen fixation pathways for synthetic fertilizer production is more crucial than ever. Nonequilibrium plasma is a good candidate because it can use N2 or air as a N source and water directly as a H source, instead of H2 or fossil fuel (CH4). In this work, we investigate NH3 gas phase formation pathways from humid N2 and especially humid air up to 2.4 mol % H2O (100% relative humidity at 20 °C) by optical emission spectroscopy and Fouriertransform infrared spectroscopy. We demonstrate that the nitrogen fixation capacity is increased when water vapor is added, as this enables HNO2 and NH3 production in both N2 and air. However, we identified a significant loss mechanism for NH3 and HNO2 that occurs in systems where these species are synthesized simultaneously; i.e., downstream from the plasma, HNO2 reacts with NH3 to form NH4NO2, which rapidly decomposes into N2 and H2O. We also discuss approaches to prevent this loss mechanism, as it reduces the effective nitrogen fixation when not properly addressed and therefore should be considered in future works aimed at optimizing plasma-based N2 fixation. In-line removal of HNO2 or direct solvation in liquid are two proposed strategies to suppress this loss mechanism. Indeed, using liquid H2O is beneficial for accumulation of the N2 fixation products. Finally, in humid air, we also produce NH4NO3, from the reaction of HNO3 with NH3, which is of direct interest for fertilizer application.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000953337700001	Publication Date	2023-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes	This research is supported by the Excellence of Science FWOFNRS project (NITROPLASM, FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant No. 810182 − SCOPE ERC Synergy project), and the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant No. G0G2322N), funded by the European Union-NextGenerationEU.			Approved	Most recent IF: 8.4; 2023 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:195878			Serial	7254
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	Author	Eshtehardi, H.A.; Van ‘t Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A.
	Title	Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency			Type	A1 Journal article
	Year	2023	Publication	ACS Sustainable Chemistry and Engineering	Abbreviated Journal
	Volume	11	Issue	5	Pages	1720-1733
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is emerging for plasma-assisted gas conversion processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000926412800001	Publication Date	2023-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes	This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182 − SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 8.4; 2023 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:195377			Serial	7257
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	Author	Eshtehardi, H.A.; Van ‘t Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A.
	Title	Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency			Type	A1 Journal article
	Year	2023	Publication	ACS Sustainable Chemistry and Engineering	Abbreviated Journal
	Volume	11	Issue	5	Pages	1720-1733
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is emerging for plasma-assisted gas conversion processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000926412800001	Publication Date	2023-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.4	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;			Approved	Most recent IF: 8.4; 2023 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:195377			Serial	7258
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	Author	Chakravorty, R.; Van Grieken, R.
	Title	Co-precipitation with iron hydroxide and X-ray fluorescence analysis of trace metals in water			Type	A1 Journal article
	Year	1982	Publication	International journal of environmental analytical chemistry	Abbreviated Journal
	Volume	11	Issue	1	Pages	67-80
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Preconcentration of transition trace ions by coprecipitation on iron-hydroxide has been combined with energy-dispersive X-ray fluorescence for environmental water analysis. The optimized preconcentration procedure implies adding 2 mg of iron to a 200 ml water sample, adding dilute NaOH up to pH 9, filtering off on a Nuclepore membrane after a 1 h equilibration time, and analyzing. Quantitative recoveries could then be obtained for Ni, Cu, Zn and Pb, e.g. at the 10 μg/l level in waters of varying salinity while Mn was partially collected. (In fact, for a given problem the iron carrier amount can be adjusted to obtain a satisfactory compromise between high recovery and low detection limit). The precision is 7-8% at the 10 μg/l level, and the detection limits are in the 0.5-1 μg/l range. Various environmental water samples are analysed by way of illustration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1982NG99200007	Publication Date	2007-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0306-7319	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:116573			Serial	7676
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	Author	Pandey, T.; Peeters, F.M.; Milošević, M.V.
	Title	High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal
	Volume	11	Issue	33	Pages	11185-11194
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041124900001	Publication Date	2023-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.4	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.4; 2023 IF: 5.256
	Call Number	UA @ admin @ c:irua:198296			Serial	8821
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	Author	Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A.
	Title	Plasma-Assisted Dry Reforming of CH₄: How Small Amounts of O₂Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling			Type	A1 Journal Article
	Year	2023	Publication	ACS Sustainable Chemistry & Engineering	Abbreviated Journal	ACS Sustainable Chem. Eng.
	Volume	11	Issue	42	Pages	15373-15384
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Plasma-based dry reforming of methane (DRM) into high-value-added oxygenates is an appealing approach to enable otherwise thermodynamically unfavorable chemical reactions at ambient pressure and near room temperature. However, it suffers from coke deposition due to the deep decomposition of CH4. In this work, we assess the DRM performance upon O2 addition, as well as varying temperature, CO2/CH4 ratio, discharge power, and gas residence time, for optimizing oxygenate production. By adding O2, the main products can be shifted from syngas (CO + H2) toward oxygenates. Chemical kinetics modeling shows that the improved oxygenate production is due to the increased concentration of oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001082603900001	Publication Date	2023-10-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited		Open Access	Not_Open_Access
	Notes	Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ;			Approved	Most recent IF: 8.4; 2023 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:201013			Serial	8966
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	Author	Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P.
	Title	Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal
	Volume	11	Issue	47	Pages	26265-26276
	Keywords	A1 Journal article; Engineering sciences. Technology
	Abstract	Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001108752600001	Publication Date	2023-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 11.9; 2023 IF: 8.867
	Call Number	UA @ admin @ c:irua:201007			Serial	9031
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	Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
	Title	A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C₂-C₁₀. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants			Type	A1 Journal article
	Year	1991	Publication	Journal of computational chemistry	Abbreviated Journal	J Comput Chem
	Volume	12	Issue		Pages	52-70
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Wiley	Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1991EQ52200006	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0192-8651; 1096-987x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.589	Times cited	76	Open Access
	Notes				Approved	MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 #
	Call Number	UA @ lucian @ c:irua:712			Serial	541
Permanent link to this record



	Author	Ustarroz, J.; Gupta, U.; Hubin, A.; Bals, S.; Terryn, H.
	Title	Electrodeposition of Ag nanoparticles onto carbon coated TEM grids : a direct approach to study early stages of nucleation			Type	A1 Journal article
	Year	2010	Publication	Electrochemistry communications	Abbreviated Journal	Electrochem Commun
	Volume	12	Issue	12	Pages	1706-1709
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	An innovative experimental approach to study the electrodeposition of small nanoparticles and the early stages of electrochemical nucleation and growth is presented. Carbon coated gold TEM grids are used as substrates for the electrodeposition of silver nanoparticles so that electrochemical data, FESEM, HAADFSTEM and HRTEM data can be acquired from the same sample without the need to remove the particles from the substrate. It is shown that the real distribution of nanoparticles cannot be resolved by FESEM whereas HAADFSTEM analysis confirms that a distribution of small nanoparticles (d ≈ 12 nm) coexist with large nanoparticles corresponding to a bimodal size distribution. Besides, particles grown under the same conditions have been found to present different structures such as monocrystals, polycrystals or aggregates of smaller particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000285904700010	Publication Date	2010-10-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1388-2481;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.396	Times cited	52	Open Access
	Notes	Fwo			Approved	Most recent IF: 4.396; 2010 IF: 4.287
	Call Number	UA @ lucian @ c:irua:87612			Serial	900
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	Author	Hervieu, M.; Martin, C.; Maignan, A.; Van Tendeloo, G.; Jirak, Z.; Hejtmanek, J.; Barnabe, A.; Thopart, D.; Raveau, B.
	Title	Structural and magnetotransport transitions in the electron-doped Pr_1-xSr_xMnO₃(0.85\leq x\leq1) manganites			Type	A1 Journal article
	Year	2000	Publication	Chemistry and materials	Abbreviated Journal	Chem Mater
	Volume	12	Issue	5	Pages	1456-1462
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The exploration of the Mn4+-rich side of the Pr1-xSrxMnO3 system has allowed the extension of the domain of the cubic perovskite, by using a two-step process, combining synthesis under Ar flow at high temperature and O-2 pressure annealing at lower temperature. We show that these Pr-doped cubic perovskites exhibit a coupled structural (cubic-tetragonal) and magnetic (para-antiferro) transition connected with a resistivity jump at the same temperature. The strong interplay between lattice, charges, and spins for these oxides results from the appearance at low temperature of the distorted C-type antiferromagnetic structure. The Pr1-xSrxMnO3 magnetic phase diagram shows, for 0.9 less than or equal to x less than or equal to 1 (i.e., on the Mn4+-rich side), the existence at low temperature of C- and G-type antiferromagnetism. The absence of ferromagnetic-antiferromagnetic competition explains that magnetoresistante properties are not observed in this system, in contrast to Mn4+-rich Ln(1-x)Ca(x)MnO(3) systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000087136800039	Publication Date	2002-07-26
	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	9.466	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 9.466; 2000 IF: 3.580
	Call Number	UA @ lucian @ c:irua:103454			Serial	3198
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	Author	Neyts, E.C.
	Title	Atomistic simulations of plasma catalytic processes			Type	A1 Journal article
	Year	2018	Publication	Frontiers of Chemical Science and Engineering	Abbreviated Journal	Front Chem Sci Eng
	Volume	12	Issue	1	Pages	145-154
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000425156500017	Publication Date	2017-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0179	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.712	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.712
	Call Number	UA @ lucian @ c:irua:149233			Serial	4927
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	Author	Van Eynde, E.; Tytgat, T.; Smits, M.; Verbruggen, S.W.; Hauchecorne, B.; Lenaerts, S.
	Title	Biotemplated diatom silica-titania materials for air purification			Type	A1 Journal article
	Year	2013	Publication	Photochemical & photobiological sciences	Abbreviated Journal	Photoch Photobio Sci
	Volume	12	Issue	4	Pages	690-695
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	We present a novel manufacture route for silicatitania photocatalysts using the diatom microalga Pinnularia sp. Diatoms self-assemble into porous silica cell walls, called frustules, with periodic micro-, meso- and macroscale features. This unique hierarchical porous structure of the diatom frustule is used as a biotemplate to incorporate titania by a solgel methodology. Important material characteristics of the modified diatom frustules under study are morphology, crystallinity, surface area, pore size and optical properties. The produced biosilicatitania material is evaluated towards photocatalytic activity for NOx abatement under UV radiation. This research is the first step to obtain sustainable, well-immobilised silicatitania photocatalysts using diatoms.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000316572500016	Publication Date	2012-10-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1474-905x; 1474-9092	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.344	Times cited	18	Open Access
	Notes	; ;			Approved	Most recent IF: 2.344; 2013 IF: 2.939
	Call Number	UA @ admin @ c:irua:106625			Serial	5930
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	Author	Gerrits, N.
	Title	Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	12	Issue	51	Pages	12157-12164
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000734045900001	Publication Date	2021-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.353	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:184717			Serial	7413
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	Author	Cataldo,.; Evangelista, H.; Simões, J.C.; Godoi, R.H.M.; Simmonds, I.; Hollanda, M.H.; Wainer, I.; Aquino, F.E.; Van Grieken, R.
	Title	Mineral dust variability in central West Antarctica associated with ozone depletion			Type	A1 Journal article
	Year	2012	Publication	Atmospheric chemistry and physics discussions	Abbreviated Journal
	Volume	12	Issue	5	Pages	12685-12714
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Here we show that mineral dust retrieved from an ice core in the central West Antarctic sector, spanning the last five decades, provides evidence that northerly air mass incursions into Antarctica, tracked by dust microparticles, have slightly declined. This result contrasts with dust in ice core records reported in West/coastal Antarctica, which show significant increases to the present day. We attribute that difference, in part, to changes in the regional climate regime triggered by the ozone depletion and its consequences for the polar vortex intensity. The vortex maintains the Antarctic central region relatively isolated from mid-latitude air mass incursions with implications to the intensification of the Westerlies and to a persistent positive phase of the Southern Annular Mode. We also show that variability of the diameter of insoluble microparticles in central West Antarctica can be modeled by linear/quadratic functions of both cyclone depth (energy) and wind intensity around Antarctica.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2012-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1680-7367	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:102568			Serial	8251
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	Author	Manaigo, F.; Bahnamiri, O.S.; Chatterjee, A.; Panepinto, A.; Krumpmann, A.; Michiels, M.; Bogaerts, A.; Snyders, R.
	Title	Electrical stability and performance of a nitrogen-oxygen atmospheric pressure gliding arc plasma			Type	A1 Journal article
	Year	2024	Publication	ACS Sustainable Chemistry and Engineering	Abbreviated Journal
	Volume	12	Issue	13	Pages	5211-5219
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nonthermal plasmas are currently being studied as a green alternative to the Haber-Bosch process, which is, today, the dominant industrial process allowing for the fixation of nitrogen and, as such, a fundamental component for the production of nitrogen-based industrial fertilizers. In this context, the gliding arc plasma (GAP) is considered a promising choice among nonthermal plasma options. However, its stability is still a key parameter to ensure industrial transfer of the technology. Nowadays, the conventional approach to stabilize this plasma process is to use external resistors. Although this indeed allows for an enhancement of the plasma stability, very little is reported about how it impacts the process efficiency, both in terms of NOx yield and energy cost. In this work, this question is specifically addressed by studying a DC-powered GAP utilized for nitrogen fixation into NOx at atmospheric pressure stabilized by variable external resistors. Both the performance and the stability of the plasma are reported as a function of the utilization of the resistors. The results confirm that while the use of a resistor indeed allows for a strong stabilization of the plasma without impacting the NOx yield, especially at high plasma current, it dramatically impacts the energy cost of the process, which increases from 2.82 to 7.9 MJ/mol. As an alternative approach, we demonstrate that the replacement of the resistor by an inductor is promising since it allows for decent stabilization of the plasma, while it does not affect either the energy cost of the process or the NOx yield.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001186347900001	Publication Date	2024-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 8.4; 2024 IF: 5.951
	Call Number	UA @ admin @ c:irua:204774			Serial	9146
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	Author	Li, Y.; Zhang, X.; Geise, H.J.; Van Tendeloo, G.
	Title	Behavior of Ni-doped MgMoO₄ single-phase catalysts for synthesis of multiwalled carbon nanotube bundles			Type	A1 Journal article
	Year	2007	Publication	Chemical vapor deposition	Abbreviated Journal	Chem Vapor Depos
	Volume	13	Issue	1	Pages	30-36
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000244062200005	Publication Date	2007-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0948-1907;1521-3862;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.333	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.333; 2007 IF: 1.936
	Call Number	UA @ lucian @ c:irua:63787			Serial	225
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	Author	Cassiers, K.; Linssen, T.; Aerts, K.; Cool, P.; Lebedev, O.; Van Tendeloo, G.; van Grieken, R.; Vansant, E.F.
	Title	Controlled formation of amine-templated mesostructured zirconia with remarkably high thermal stability			Type	A1 Journal article
	Year	2003	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	13	Issue		Pages	3033-3039
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000186907500040	Publication Date	2003-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0959-9428;1364-5501;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	26	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:43522			Serial	502
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