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	Author	Verbruggen, S.W.; Keulemans, M.; Martens, J.A.; Lenaerts, S.
	Title	Predicting the surface plasmon resonance wavelength of gold-silver alloy nanoparticles			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	37	Pages	19142-19145
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Gold-silver alloy nanoparticles display surface plasmon resonance (SPR) over a broad range of the UV-vis spectrum. We propose a model to predict the SPR wavelength of gold-silver alloy colloids based on the combined effect of alloy composition and particle size. The SPR wavelength is derived from extinction spectra simulated using available experimental dielectric constant data and accounts for particle size by applying Mie theory. Comparison of calculated values with experimental data evidences the accuracy of the model. The new SPR wavelength estimation tool will be of particular interest for developing dedicated bimetallic plasmonic nanostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000330162600042	Publication Date	2013-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	51	Open Access
	Notes	; S.W.V. acknowledges the Research Foundation of Flanders (FWO) for financial support. JAM. acknowledges the Flemish government for long-term structural funding (Methusalem). ;			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ admin @ c:irua:114837			Serial	5985
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	Author	van Walsem, J.; Roegiers, J.; Modde, B.; Lenaerts, S.; Denys, S.
	Title	Proof of concept of an upscaled photocatalytic multi-tube reactor : a combined modelling and experimental study			Type	A1 Journal article
	Year	2019	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	378	Issue	378	Pages	122038
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Three upscaled multi-tube photocatalytic reactors designed for integration into HVAC (Heating, Ventilation and Air Conditioning) systems were proposed and evaluated using a CFD modelling approach, with emphasis on the flow, irradiation and concentration distribution in the reactor and hence, photocatalytic performance. Based on the obtained insights, the best reactor design was selected, further characterized and improved by an additional proof of concept study and eventually converted into practice. Subsequently, the scaled-up prototype was experimentally tested according to the CEN-EN-16846-1 standard (2017) for volatile organic compound (VOC) removal by an external scientific research center. The combined modelling and experimental approach used in this work, leads to essential insights into the design and assessment of photocatalytic reactors. Therefore, this study provides an essential step towards the optimization and commercialization of photocatalytic reactors for HVAC applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000487764800011	Publication Date	2019-06-22
	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; WoS citing articles
	Impact Factor	6.216	Times cited		Open Access
	Notes	; J.V.W. acknowledges the Agentschap Innoveren & Ondernemen for a PhD fellowship. ;			Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:162190			Serial	5986
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	Author	Honoré, M.; Lenaerts, S.; Desmet, J.; Huyberechts, G.; Roggen, J.
	Title	Synthesis and characterization of tin dioxide powders for the realization of thick-film gas sensors			Type	A1 Journal article
	Year	1994	Publication	Sensors and actuators : B : chemical	Abbreviated Journal
	Volume	19	Issue		Pages	621-624
	Keywords	A1 Journal article
	Abstract	Semiconductor gas sensors produced with screen-printing techniques and based on home-made tin dioxide inks are presented. The ink consists of home-made tin dioxide powder added to a polymer solution to make it screen printable on 96% alumina substrates. The major work is performed on the preparation and the characterization of pure undoped tin dioxide powder produced by two different synthetic pathways. Inks prepared with powders from each method are consecutively handled in an identical way to obtain gas sensors. The sensor response towards different gases is measured and compared for both types of starting materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1994NN90000073	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-4005	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:82013			Serial	5996
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	Author	Verbruggen, S.W.
	Title	TiO₂ photocatalysis for the degradation of pollutants in gas phase : from morphological design to plasmonic enhancement			Type	A1 Journal article
	Year	2015	Publication	Journal of photochemistry and photobiology: C: photochemistry reviews	Abbreviated Journal	J Photoch Photobio C
	Volume	24	Issue		Pages	64-82
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	TiO2-based photocatalysis has become a viable technology in various application fields such as (waste)water purification, photovoltaics/artificial photosynthesis, environmentally friendly organic synthesis and remediation of air pollution. Because of the increasing impact of bad air quality worldwide, this review focuses on the use and optimization of TiO2-based photocatalysts for gas phase applications. Over the past years various specific aspects of TiO2 photocatalysis have been reviewed individually. The intent of this review is to offer a broad tutorial on (recent) trends in TiO2 photocatalyst modification for the intensification of photocatalytic air treatment. After briefly introducing the fundamentals of photocatalysis, TiO2 photocatalyst modification is discussed both on a morphological and an electronic level from the perspective of gas phase applications. The main focus is laid on recent developments, but also possible opportunities to the field. This review is intended as a solid introduction for researchers new to the field, as well as a summarizing update for established investigators. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000360420600004	Publication Date	2015-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1389-5567	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.317	Times cited	121	Open Access
	Notes	; The author wishes to thank the Research Foundation Flanders (FWO) for the financial support and postdoctoral fellowship. ;			Approved	Most recent IF: 12.317; 2015 IF: 16.091
	Call Number	UA @ admin @ c:irua:127801			Serial	5997
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	Author	Hauchecorne, B.; Lenaerts, S.
	Title	Unravelling the mysteries of gas phase photocatalytic reaction pathways by studying the catalyst surface : a literature review of different Fourier transform infrared spectroscopic reaction cells used in the field			Type	A1 Journal article
	Year	2013	Publication	Journal of photochemistry and photobiology: C: photochemistry reviews	Abbreviated Journal	J Photoch Photobio C
	Volume	14	Issue		Pages	72-85
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Unlike the profound knowledge of the reaction mechanisms occurring in water phase photocatalysis, still fairly little is known on the reaction mechanisms occurring on the catalyst surface when dealing with gaseous pollutants. Unfortunately, there are some differences between both reactions. For one, there are no abundant hydroxyl radicals present in the gas phase, so that possibly other species prove to be important in abating the pollutant. In order to unravel the mysteries of gas phase photocatalytic reaction pathways, in situ techniques must be used to allow the detection and identification of reaction intermediates on a working catalyst. Several techniques were already used in the past, of which Fourier transform infrared spectroscopy seems to be the most versatile. This review will therefore give a selective overview of different spectroscopic reaction cells constructed for the in situ study of photocatalytic gas phase reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000314669600005	Publication Date	2012-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1389-5567	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.317	Times cited	8	Open Access
	Notes	; The University of Antwerp is greatly acknowledged for the fellowship granted to Birger Hauchecorne. The authors would also like to thank Sammy W. Verbruggen for his help in providing several papers of interest. ;			Approved	Most recent IF: 12.317; 2013 IF: 11.625
	Call Number	UA @ admin @ c:irua:106518			Serial	6001
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	Author	Thomassen, G.; Van Dael, M.; You, F.; Van Passel, S.
	Title	A multi-objective optimization-extended techno-economic assessment : exploring the optimal microalgal-based value chain			Type	A1 Journal article
	Year	2019	Publication	Green Chemistry	Abbreviated Journal	Green Chem
	Volume	21	Issue	21	Pages	5945-5959
	Keywords	A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	The use of fossil-based products induces a large environmental burden. To lighten this burden, green technologies are required that can replace their fossil-based counterparts. To enable the development of economically viable green technologies, an optimization towards both economic and environmental objectives is required. To perform this multi-objective optimization (MOO), the environmental techno-economic assessment (ETEA) methodology is extended towards a MOO-extended ETEA. The development of this MOO-extended ETEA is the main objective of this manuscript. As an example of a green technology, the concept of microalgae biorefineries is used as a case study to illustrate the MOO-extended ETEA. According to the results, all optimal value chains include open pond cultivation, a membrane for medium recycling and spray drying. The optimal economic value chain uses Nannochloropsis sp. in a one-stage cultivation to produce fish larvae feed, while the optimal environmental design uses Dunaliella salina or Haematococcus pluvialis to produce carotenoids and fertilizer or energy products, by means of anaerobic digestion or gasification. The crucial parameters for both environmental and economic feasibility are the content, price and reference impact of the main end product, the growth parameters and the biomass and carotenoid recovery efficiency alongside the different process steps. By identifying the economic and environmentally optimal algal-based value chain and the crucial drivers, the MOO-extended ETEA provides insights on how algae-based value chains can be developed in the most economic and environmentally-friendly way. For example, the inclusion of a medium recycling step to lower the water and salt consumption is required in all Pareto-optimal scenarios. Another major insight is the requirement of high-value products such as carotenoids or specialty food to obtain and economically and environmentally feasible algal-based value chain. Due to the modular nature of the MOO-extended ETEA, multiple processes can be included or excluded from the superstructure. Although this case study is limited to current microalgae biorefinery technologies, the MOO-extended ETEA can also be used to assess the economic and environmental effect of more innovative technologies. This way, the MOO-extended ETEA provides a methodology to assess the economic and environmental potential of innovative green technologies and shorten their time-to-market.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000493077100016	Publication Date	2019-10-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262; 1463-9270	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.125	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 9.125
	Call Number	UA @ admin @ c:irua:164296			Serial	6230
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	Author	Thomassen, G.; Van Dael, M.; Van Passel, S.; You, F.
	Title	How to assess the potential of emerging green technologies? Towards a prospective environmental and techno-economic assessment framework			Type	A1 Journal article
	Year	2019	Publication	Green Chemistry	Abbreviated Journal	Green Chem
	Volume	21	Issue	18	Pages	4868-4886
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	For sustainable production and consumption, emerging green technologies need to be optimized towards a minimal environmental impact and a maximal economic impact. In an early stage of technology development, more flexibility is available to adapt the technology. Therefore, a prospective environmental and techno-economic assessment is required. The prospective assessment differs at the different stages of technology development, as also the data availability and accuracy evolves. This paper reviews the different prospective technological, economic and environmental assessment methods which have been used to assess the potential of new green chemical technologies. Based on the current best practices, an overarching framework is introduced to assess the technological, economic and environmental potential of an emerging green chemical technology at the different stages of technology development.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486309300002	Publication Date	2019-08-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262; 1463-9270	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.125	Times cited	5	Open Access
	Notes	; ;			Approved	Most recent IF: 9.125
	Call Number	UA @ admin @ c:irua:163782			Serial	6211
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	Author	Verbruggen, S.W.; Tytgat, T.; Van Passel, S.; Martens, J.A.; Lenaerts, S.
	Title	Cost-effectiveness analysis to assess commercial TiO₂ photocatalysts for acetaldehyde degradation in air			Type	A1 Journal article
	Year	2014	Publication	Chemicke zvesti	Abbreviated Journal	Chem Pap
	Volume	68	Issue	9	Pages	1273-1278
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	In the commercialisation of photocatalytic air purifiers, the performance as well as the cost of the catalytic material plays an important role. Where most comparative studies only regard the photocatalytic activity as a decisive parameter, in this study both activity and cost are taken into account. Using a cost-effectiveness analysis, six different commercially available TiO2-based catalysts are evaluated in terms of their activities in photocatalytic degradation of acetaldehyde as a model reaction for indoor air purification.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000336443400015	Publication Date	2014-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0366-6352	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.258	Times cited	10	Open Access
	Notes	; S. W. V. wishes to thank the Research Foundation Flanders (FWO) for the financial support received. The authors are grateful to the University of Antwerp for supporting and funding this research. Evonik is sincerely thanked for providing catalyst samples for our experiments free of charge. All companies are thanked for providing specific pricing data. ;			Approved	Most recent IF: 1.258; 2014 IF: 1.468
	Call Number	UA @ admin @ c:irua:117297			Serial	6174
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	Author	Bafekry, A.; Stampfl, C.; Shayesteh, S.F.
	Title	A first-principles study of C₃N nanostructures : control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons			Type	A1 Journal article
	Year	2020	Publication	Chemphyschem	Abbreviated Journal	Chemphyschem
	Volume	21	Issue	2	Pages	164-174
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C3N which has recently been synthesized. We investigate how the number of layers affect the electronic properties by considering monolayer, bilayer and trilayer structures, with different stacking of the layers. We find that a transition from semiconducting to metallic character occurs which could offer potential applications in future nanoelectronic devices. We also study the affect of width of C3N nanoribbons, as well as the radius and length of C3N nanotubes, on the atomic, electronic and magnetic properties. Our results show that these properties can be modified depending on these dimensions, and depend markedly on the nature of the edge states. Functionalization of the nanostructures by the adsorption of H adatoms is found induce metallic, half-metallic, semiconducting and ferromagnetic behavior, which offers an approach to tailor the properties, as can the application of strain. Our calculations give insight into this new family of C3N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503453100001	Publication Date	2019-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.9	Times cited	27	Open Access
	Notes	; ;			Approved	Most recent IF: 2.9; 2020 IF: 3.075
	Call Number	UA @ admin @ c:irua:165045			Serial	6282
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	Author	Choukroun, D.; Daems, N.; Kenis, T.; Van Everbroeck, T.; Hereijgers, J.; Altantzis, T.; Bals, S.; Cool, P.; Breugelmans, T.
	Title	Bifunctional nickel-nitrogen-doped-carbon-supported copper electrocatalyst for CO₂ reduction			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	124	Pages	1369-1381
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	Bifunctionality is a key feature of many industrial catalysts, supported metal clusters and particles in particular, and the development of such catalysts for the CO2 reduction reaction (CO2RR) to hydrocarbons and alcohols is gaining traction in light of recent advancements in the field. Carbon-supported Cu nanoparticles are suitable candidates for integration in the state-of-the-art reaction interfaces, and here, we propose, synthesize, and evaluate a bifunctional Ni–N-doped-C-supported Cu electrocatalyst, in which the support possesses active sites for selective CO2 conversion to CO and Cu nanoparticles catalyze either the direct CO2 or CO reduction to hydrocarbons. In this work, we introduce the scientific rationale behind the concept, its applicability, and the challenges with regard to the catalyst. From the practical aspect, the deposition of Cu nanoparticles onto carbon black and Ni–N–C supports via an ammonia-driven deposition precipitation method is reported and explored in more detail using X-ray diffraction, thermogravimetric analysis, and hydrogen temperature-programmed reduction. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy-dispersive X-ray spectroscopy (EDXS) give further evidence of the presence of Cu-containing nanoparticles on the Ni–N–C supports while revealing an additional relationship between the nanoparticle’s composition and the electrode’s electrocatalytic performance. Compared to the benchmark carbon black-supported Cu catalysts, Ni–N–C-supported Cu delivers up to a 2-fold increase in the partial C2H4 current density at −1.05 VRHE (C1/C2 = 0.67) and a concomitant 10-fold increase of the CO partial current density. The enhanced ethylene production metrics, obtained by virtue of the higher intrinsic activity of the Ni–N–C support, point out toward a synergistic action between the two catalytic functionalities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000508467700015	Publication Date	2020-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	24	Open Access	OpenAccess
	Notes	; N.D. acknowledges sponsoring from the research foundation of Flanders (FWO) in the frame of a postdoctoral grant (12Y3919N N.D.). J.H. greatly acknowledges the Research Foundation Flanders (FWO) for support through a postdoctoral fellowship (28761). T.V.E. and P.C. acknowledge financial support from the EU-Partial-PGMs project (H2020NMP-686086). The authors also acknowledge financial support from the university research fund (BOF-GOA PS ID No. 33928). ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	UA @ admin @ c:irua:165326			Serial	6286
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	Author	Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E.
	Title	Defect-directed growth of symmetrically branched metal nanocrystals			Type	A1 Journal article
	Year	2020	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
	Volume	59	Issue	59	Pages	943-950
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near-field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single-crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000498760200001	Publication Date	2019-11-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851; 0570-0833	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	16.6	Times cited	23	Open Access	OpenAccess
	Notes	; The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi), Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Structure Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E.B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding to S.E.S. from the U.S. National Science Foundation (award numbers: 1602476 and 1904499) and Research Corporation for Scientific Advancement (2017 Frontiers in Research Excellence and Discovery Award) as well as to S.B. from the European Union's Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO). ; sygma			Approved	Most recent IF: 16.6; 2020 IF: 11.994
	Call Number	UA @ admin @ c:irua:165124			Serial	6293
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	Author	Spreitzer, M.; Klement, D.; Egoavil, R.; Verbeeck, J.; Kovac, J.; Zaloznik, A.; Koster, G.; Van Tendeloo, G.; Suvorov, D.; Rijnders, G.
	Title	Growth mechanism of epitaxial SrTiO₃ on a (1 x 2) + (2 x 1) reconstructed Sr(1/2 ML)/Si(001) surface			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Chemistry C	Abbreviated Journal	J Mater Chem C
	Volume	8	Issue	2	Pages	518-527
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Sub-monolayer control over the growth at silicon-oxide interfaces is a prerequisite for epitaxial integration of complex oxides with the Si platform, enriching it with a variety of functionalities. However, the control over this integration is hindered by the intense reaction of the constituents. The most suitable buffer material for Si passivation is metallic strontium. When it is overgrown with a layer of SrTiO3 (STO) it can serve as a pseudo-substrate for the integration with functional oxides. In our study we determined a mechanism for epitaxial integration of STO with a (1 x 2) + (2 x 1) reconstructed Sr(1/2 ML)/Si(001) surface using all-pulsed laser deposition (PLD) technology. A detailed analysis of the initial deposition parameters was performed, which enabled us to develop a complete protocol for integration, taking into account the peculiarities of the PLD growth, STO critical thickness, and process thermal budget, in order to kinetically trap the reaction between STO and Si and thus to minimize the thickness of the interface layer. The as-prepared oxide layer exhibits STO(001)8Si(001) out-of-plane and STO[110]8Si[100] in-plane orientation and together with recent advances in large-scale PLD tools these results represent a new technological solution for the implementation of oxide electronics on demand.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000506852400036	Publication Date	2019-10-28
	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; WoS citing articles
	Impact Factor	6.4	Times cited	12	Open Access	OpenAccess
	Notes	; The research was financially supported by the Slovenian Research Agency (Project No. P2-0091, J2-9237) and Ministry of Education, Science and Sport of the Republic of Slovenia (SIOX projects). This work was also funded by the European Union Council under the 7th Framework Program grant no. NMP3-LA-2010-246102 IFOX. J. V. and G. V. T. acknowledge funding from the Fund for Scientific Research Flanders under project no. G.0044.13N. ;			Approved	Most recent IF: 6.4; 2020 IF: 5.256
	Call Number	UA @ admin @ c:irua:165672			Serial	6298
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	Author	Wu, Y.; Chen, G.; Yu, J.; Wang, D.; Ma, C.; Li, C.; Pennycook, S.J.; Yan, Y.; Wei, S.-H.
	Title	Hole-induced spontaneous mutual annihilation of dislocation pairs			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	10	Issue	23	Pages	7421-7425
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Dislocations are always observed during crystal growth, and it is usually desirable to reduce the dislocation density in high-quality crystals. Here, the annihilation process of the 30 degrees Shockley partial dislocation pairs in CdTe is studied by first-principles calculations. We found that the dislocations can glide relatively easily due to the weak local bonding. Our systematic study of the slipping mechanism of the dislocations suggests that the energy barrier for the annihilation process is low. Band structure calculations reveal that the band bending caused by the charge transfer between the two dislocation cores depends on the core-core distance. A simple linear model is proposed to describe the mechanism of formation of the dislocation pair. More importantly, we demonstrate that hole injection can affect the core structure, increase the mobility, and eventually trigger a spontaneous mutual annihilation, which could be employed as a possible facile way to reduce the dislocation density.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000501622700017	Publication Date	2019-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	9.353	Times cited		Open Access
	Notes				Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:165068			Serial	6302
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	Author	Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A.
	Title	How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	35	Pages	19327-19341
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486175400045	Publication Date	2019-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:162782			Serial	6303
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	Author	Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V.
	Title	Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX?			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	43	Pages	26201-26210
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000493865700019	Publication Date	2019-10-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:164664			Serial	6310
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	Author	Zhou, R.; Zhou, R.; Xian, Y.; Fang, Z.; Lu, X.; Bazaka, K.; Bogaerts, A.; Ostrikov, K.(K.)
	Title	Plasma-enabled catalyst-free conversion of ethanol to hydrogen gas and carbon dots near room temperature			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	382	Issue	382	Pages	122745
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Selective conversion of bio-renewable ethanol under mild conditions especially at room temperature remains a major challenge for sustainable production of hydrogen and valuable carbon-based materials. In this study, adaptive non-thermal plasma is applied to deliver pulsed energy to rapidly and selectively reform ethanol in the absence of a catalyst. Importantly, the carbon atoms in ethanol that would otherwise be released into the environment in the form of CO or CO2 are effectively captured in the form of carbon dots (CDs). Three modes of non-thermal spark plasma discharges, i.e. single spark mode (SSM), multiple spark mode (MSM) and gliding spark mode (GSM), provide additional flexibility in ethanol reforming by controlling the processes of energy transfer and distribution, thereby affecting the flow rate, gas content, and energy consumption in H-2 production. A favourable combination of low temperature (< 40 degrees C), attractive conversion rate (gas flow rate of similar to 120 mL/min), high hydrogen yield (H-2 content > 90%), low energy consumption (similar to 0.96 kWh/m(3) H-2) and the effective generation of photoluminescent CDs (which are applicable for bioimaging or biolabelling) in the MSM indicate that the proposed strategy may offer a new carbon-negative avenue for comprehensive utilization of alcohols and mitigating the increasingly severe energy and environmental issues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503381200200	Publication Date	2019-09-07
	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; WoS citing articles
	Impact Factor	15.1	Times cited	20	Open Access
	Notes	; ;			Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	UA @ admin @ c:irua:165648			Serial	6318
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	Author	Heirman, P.; Van Boxem, W.; Bogaerts, A.
	Title	Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	24	Pages	12881-12894
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472214000012	Publication Date	2019-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:161314			Serial	6320
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	Author	Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
	Title	Vertical van der Waals heterostructure of single layer InSe and SiGe			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	51	Pages	31232-31237
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000505632900050	Publication Date	2019-12-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:165718			Serial	6332
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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	Smith, J.D.; Bladt, E.; Burkhart, J.A.C.; Winckelmans, N.; Koczkur, K.M.; Ashberry, H.M.; Bals, S.; Skrabalak, S.E.
	Title	Defect‐Directed Growth of Symmetrically Branched Metal Nanocrystals			Type	A1 Journal article
	Year	2020	Publication	Angewandte Chemie (International ed. Print)	Abbreviated Journal	Angew. Chem.
	Volume	132	Issue	132	Pages	953-960
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Branched plasmonic nanocrystals (NCs) have attracted much attention due to electric field enhancements at their tips. Seeded growth provides routes to NCs with defined branching patterns and, in turn, near‐field distributions with defined symmetries. Here, a systematic analysis was undertaken in which seeds containing different distributions of planar defects were used to grow branched NCs in order to understand how their distributions direct the branching. Characterization of the products by multimode electron tomography and analysis of the NC morphologies at different overgrowth stages indicate that the branching patterns are directed by the seed defects, with the emergence of branches from the seed faces consistent with minimizing volumetric strain energy at the expense of surface energy. These results contrast with growth of branched NCs from single‐crystalline seeds and provide a new platform for the synthesis of symmetrically branched plasmonic NCs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000505279500063	Publication Date	2020-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0044-8249	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	The authors thank Samantha Harvey for her initial observations of branched structures, Alexander Chen for his help with SAED, the staff of the Nanoscale Characterization Facility (Dr. Yi Yi),Electron Microscopy Center (Dr. David Morgan and Dr. Barry Stein), and Molecular Strucre Center at Indiana University. J.S. recognizes a fellowship provided by the Indiana Space Grant Consortium. E. B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). This project has received funding from the National Science Foundation (award number: 1602476), Research Corporation for Scietific Advancement (2017 Frontiers in Research Excellence and Discovery Award), and the European Union’s Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO).; sygma			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:166581			Serial	6336
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	Author	Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A.
	Title	CO₂and CH₄conversion in “real” gas mixtures in a gliding arc plasmatron: how do N₂and O₂affect the performance?			Type	A1 Journal article
	Year	2020	Publication	Green Chemistry	Abbreviated Journal	Green Chem
	Volume	22	Issue	4	Pages	1366-1377
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000518034000032	Publication Date	2020-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.8	Times cited		Open Access	OpenAccess
	Notes	H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from 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 Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp.			Approved	Most recent IF: 9.8; 2020 IF: 9.125
	Call Number	PLASMANT @ plasmant @c:irua:167136			Serial	6339
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	Author	Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A.
	Title	Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry B	Abbreviated Journal	J Phys Chem B
	Volume	124	Issue	6	Pages	1082-1089
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very diﬀerently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force ﬁeld versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The eﬀect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for eﬃcient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000512222500015	Publication Date	2020-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access
	Notes	We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was ﬁnanced in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001.			Approved	Most recent IF: 3.3; 2020 IF: 3.177
	Call Number	PLASMANT @ plasmant @c:irua:166488			Serial	6340
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	Author	Rumyantseva, M.N.; Vladimirova, S.A.; Platonov, V.B.; Chizhov, A.S.; Batuk, M.; Hadermann, J.; Khmelevsky, N.O.; Gaskov, A.M.
	Title	Sub-ppm H2S sensing by tubular ZnO-Co3O4 nanofibers			Type	A1 Journal article
	Year	2020	Publication	Sensors And Actuators B-Chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	307	Issue		Pages	127624
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Tubular ZnO – Co3O4 nanofibers were co-electrospun from polymer solution containing zinc and cobalt acetates. Phase composition, cobalt electronic state and element distribution in the fibers were investigated by XRD, SEM, HRTEM, HAADF-STEM with EDX mapping, and XPS. Bare ZnO has high selective sensitivity to NO and NO2, while ZnO-Co3O4 composites demonstrate selective sensitivity to H2S in dry and humid air. This effect is discussed in terms of transformation of cobalt oxides into cobalt sulfides and change in the acidity of ZnO oxide surface upon cobalt doping. Reduction in response and recovery time is attributed to the formation of a tubular structure facilitating gas transport through the sensitive layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000508110400059	Publication Date	2019-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-4005	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.401	Times cited		Open Access	Not_Open_Access
	Notes	This work was supported by RFBR grants No. 18-03-00091 and No. 18-03-00580.			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:166449			Serial	6343
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	Author	Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Cadogan, Jm.; Hadermann, J.
	Title	CaLa2FeCoSbO9 and ALa2FeNiSbO9 (A = Ca, Sr, Ba): cation-ordered, inhomogeneous, ferrimagnetic perovskites			Type	A1 Journal article
	Year	2020	Publication	Journal Of Solid State Chemistry	Abbreviated Journal	J Solid State Chem
	Volume	285	Issue		Pages	121226
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polycrystalline samples of CaLa2FeCoSbO9 and ALa2FeNiSbO9 (A=Ca, Sr, Ba) have been prepared in solid-state reactions and studied by a combination of transmission electron microscopy, magnetometry, X-ray diffraction, neutron diffraction and Mössbauer spectroscopy. Diffraction and TEM showed that each shows 1:1 B-site ordering in which Co2+/Ni2+ and Sb5+ tend to occupy two distinct crystallographic sites while Fe3+ is distributed over both sites. While X-ray and neutron diffraction agreed that all four compositions are monophasic with space group P21/n, TEM revealed different levels of compositional inhomogeneity at the subcrystal scale, which, in the case of BaLa2FeNiSbO9, leads to the occurrence of both a P21/n and an I2/m phase. Magnetometry and neutron diffraction show that these perovskites are ferrimagnets with a G-type magnetic structure. Their relatively low magnetisation can be attributed to their inhomogeneity. This work demonstrates the importance of studying the microstructure of complex compositions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000521107900017	Publication Date	2020-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access	OpenAccess
	Notes	PDB, ECH, and JH acknowledge support from EPSRC under grant EP/M0189954/1. We would also like to thank E. Suard at ILL and I. Da Silva at ISIS for the experimental assistance they provided.			Approved	Most recent IF: 3.3; 2020 IF: 2.299
	Call Number	EMAT @ emat @c:irua:167137			Serial	6345
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	Author	Chin, C.–M.; Battle, P.D.; Hunter, E.C.; Avdeev, M.; Hendrickx, M.; Hadermann, J.
	Title	Magnetic properties of La3Ni2Sb Ta Nb1––O9; from relaxor to spin glass			Type	A1 Journal article
	Year	2019	Publication	Journal of solid state chemistry (Print)	Abbreviated Journal	Journal of Solid State Chemistry
	Volume	273	Issue		Pages	175-185
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Neutron diffraction experiments conducted at 5 K in a magnetic field 0 < H/kOe < 50 have shown that the monoclinic perovskite La3Ni2TaO9 behaves as a relaxor ferromagnet. Compositions in the series La3Ni2SbxTayNb1–x–yO9 have been synthesized in polycrystalline form. Electron microscopy, X–ray diffraction and neutron diffraction have shown that the solid solutions are largely homogeneous and monophasic. Magnetometry and neutron diffraction have shown that the relaxor magnetisation persists in low fields when x + y = 1 but is rapidly diminished by the introduction of niobium. This change in magnetic behaviour is ascribed to the differences in the d–orbital energies of Sb5+, Nb5+ and Ta5+.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000466261100026	Publication Date	2019-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes	We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and the University of Oxford for the award of a graduate scholarship.			Approved	no
	Call Number	EMAT @ emat @c:irua:166445			Serial	6346
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	Author	Heijkers, S.; Aghaei, M.; Bogaerts, A.
	Title	Plasma-Based CH₄Conversion into Higher Hydrocarbons and H₂: Modeling to Reveal the Reaction Mechanisms of Different Plasma Sources			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	13	Pages	7016-7030
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma is gaining interest for CH4 conversion into higher hydrocarbons and H2. However, the performance in terms of conversion and selectivity toward diﬀerent hydrocarbons is diﬀerent for diﬀerent plasma types, and the underlying mechanisms are not yet fully understood. Therefore, we study here these mechanisms in diﬀerent plasma sources, by means of a chemical kinetics model. The model is ﬁrst validated by comparing the calculated conversions and hydrocarbon/H2 selectivities with experimental results in these diﬀerent plasma types and over a wide range of speciﬁc energy input (SEI) values. Our model predicts that vibrational−translational nonequilibrium is negligible in all CH4 plasmas investigated, and instead, thermal conversion is important. Higher gas temperatures also lead to a more selective production of unsaturated hydrocarbons (mainly C2H2) due to neutral dissociation of CH4 and subsequent dehydrogenation processes, while three-body recombination reactions into saturated hydrocarbons (mainly C2H6, but also higher hydrocarbons) are dominant in low temperature plasmas.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526328500007	Publication Date	2020-04-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes	Universiteit Antwerpen; Vlaamse regering; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; We acknowledge ﬁnancial support from the Fund for Scientiﬁc Research, Flanders (FWO; Grant No. G.0383.16N), the Methusalem Grant, 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). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:168096			Serial	6358
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	Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	Activation of CO₂on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	12	Pages	6747-6755
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we use density functional theory calculations to study the combined eﬀect of external electric ﬁelds, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases signiﬁcantly upon increasing the applied electric ﬁeld strength. In addition, rougher surfaces respond more eﬀectively to the presence of the external electric ﬁeld toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric ﬁeld eﬀect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric ﬁeld shows only a marginal eﬀect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the eﬀects of an external electric ﬁeld, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.
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	Language		Wos	000526396900030	Publication Date	2020-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access
	Notes	Bijzonder Onderzoeksfonds, 32249 ; The ﬁnancial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:168606			Serial	6361
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	Author	Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb₂Sb₂O₇Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments			Type	A1 Journal article
	Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue	7	Pages	2863-2873
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526394000016	Publication Date	2020-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited	8	Open Access	OpenAccess
	Notes	Universiteit Antwerpen; Belgian Federal Science Policy Office;			Approved	Most recent IF: 8.6; 2020 IF: 9.466
	Call Number	EMAT @ emat @c:irua:168819			Serial	6363
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	Author	Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A.
	Title	Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts			Type	A1 Journal article
	Year	2020	Publication	Acs Sustainable Chemistry & Engineering	Abbreviated Journal	Acs Sustain Chem Eng
	Volume	8	Issue	15	Pages	6043-6054
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
	Abstract	The combination of catalysis and nonthermal plasma holds promise for enabling difficult chemical conversions. The possible synergy between both depends strongly on the nature of the reactive plasma species and the catalyst material. In this paper, we show how vibrationally excited species and plasma-generated radicals interact with transition metal catalysts and how changing the catalyst material can improve the conversion rates and product selectivity. We developed a microkinetic model to investigate the impact of vibrational excitations and plasma-generated radicals on the nonoxidative coupling of methane over transition metal surfaces. We predict a significant increase in ethylene formation for vibrationally excited methane. Plasma-generated radicals have a stronger impact on the turnover frequencies with high selectivity toward ethylene on noble catalysts and mixed selectivity on non-noble catalysts. In general, we show how the optimal catalyst material depends on the desired products as well as the plasma conditions.
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	Publisher		Place of Publication		Editor
	Language		Wos	000526884000025	Publication Date	2020-04-20
	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
	Notes	Herculesstichting; University of Notre Dame; Universiteit Antwerpen; Division of Engineering Education and Centers, EEC-1647722 ; We would like to thank Tom Butterworth for his work on methane vibrational distribution functions (VDF) and for sharing his thoughts and experiences on this matter, specifically regarding the VDF of the degenerate modes of methane. We ACS Sustainable Chemistry & Engineering pubs.acs.org/journal/ascecg Research Article https://dx.doi.org/10.1021/acssuschemeng.0c00906 ACS Sustainable Chem. Eng. 2020, 8, 6043−6054 6052 also acknowledge financial support from the DOC-PRO3 and the TOP-BOF projects of the University of Antwerp. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Support for W.F.S. was provided by the National Science Foundation under cooperative agreement no. EEC-1647722, an Engineering Research Center for the Innovative and Strategic Transformation of Alkane Resources (CISTAR). P.M. acknowledges support through the Eilers Graduate Fellowship of the University of Notre Dame.			Approved	Most recent IF: 8.4; 2020 IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:169228			Serial	6366
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	Author	Borah, R.; Verbruggen, S.W.
	Title	Silver–Gold Bimetallic Alloy versus Core–Shell Nanoparticles: Implications for Plasmonic Enhancement and Photothermal Applications			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume		Issue		Pages	acs.jpcc.0c02630
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Bimetallic plasmonic nanoparticles enable tuning of the optical response and chemical stability by variation of the composition. The present numerical simulation study compares Ag–Au alloy, Ag@Au core–shell, and Au@Ag core–shell bimetallic plasmonic nanoparticles of both spherical and anisotropic (nanotriangle and nanorods) shapes. By studying both spherical and anisotropic (with LSPR in the near-infrared region) shapes, cases with and without interband transitions of Au can be decoupled. Explicit comparisons are facilitated by numerical models supported by careful validation and examination of optical constants of Au–Ag alloys reported in the literature. Although both Au–Ag core–shell and alloy nanoparticles exhibit an intermediary optical response between that of pure Ag and Au nanoparticles, there are noticeable differences in the spectral characteristics. Also, the effect of the bimetallic constitution in anisotropic nanoparticles is starkly different from that in spherical nanoparticles due to the absence of Au interband transitions in the former case. In general, the improved chemical stability of Ag nanoparticles by incorporation of Au comes with a cost of reduction in plasmonic enhancement, also applicable to anisotropic nanoparticles with a weaker effect. A photothermal heat transfer study confirms that increased absorption by the incorporation of Au in spherical Ag nanoparticles also results in an increased steady-state temperature. On the other hand, anisotropic nanoparticles are inherently better absorbers and hence better photothermal sources, and their photothermal properties are apparently not strongly affected by the incorporation of one metal in the other. This study of the optical/spectral and photothermal characteristics of bimetallic Au–Ag alloy versus core–shell nanoparticles provides detailed physical insight for development of new taylor-made plasmonic nanostructures.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000538758700039	Publication Date	2020-05-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access
	Notes	Universiteit Antwerpen, DOCPRO4 Rituraj Borah ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	DuEL @ duel @c:irua:169223			Serial	6367
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