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	Author	Huygh, S.; Bogaerts, A.; Neyts, E.C.
	Title	How Oxygen Vacancies Activate CO₂ Dissociation on TiO₂ Anatase (001)			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	21659-21669
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration. CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol, corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000384626800055	Publication Date	2016-09-02
	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	4.536	Times cited	49	Open Access
	Notes	Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was carried out 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: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:136164			Serial	4291
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	Author	Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A.
	Title	Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	25923-25934
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls, and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus improve the applications of plasma catalysis.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000388429100029	Publication Date	2016-11-17
	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	4.536	Times cited	34	Open Access
	Notes	This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). 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: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:138602			Serial	4319
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	Author	De Bie, C.; van Dijk, J.; Bogaerts, A.
	Title	CO₂Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	25210-25224
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000387737900007	Publication Date	2016-11-10
	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	4.536	Times cited	16	Open Access
	Notes	Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:140082 c:irua:139167			Serial	4414
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	Author	Vermeiren, V.; Bogaerts, A.
	Title	Improving the Energy Efficiency of CO₂Conversion in Nonequilibrium Plasmas through Pulsing			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	29	Pages	17650-17665
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nonequilibrium plasmas oﬀer a pathway for energy-eﬃcient CO2 conversion through vibrationally induced dissociation. However, the eﬃciency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the eﬀect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Speciﬁcally, we show that higher energy eﬃciencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy eﬃciencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy eﬃciencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can signiﬁcantly improve the energy eﬃciency at low reduced electric ﬁelds (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6).
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477785000003	Publication Date	2019-07-25
	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	4.536	Times cited	1	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). 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. We also like to thank N. Britun (ChIPS) for the interesting discussions.			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:161621			Serial	5289
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	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.
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	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	Van Alphen, S.; Vermeiren, V.; Butterworth, T.; van den Bekerom, D.C.M.; van Rooij, G.J.; Bogaerts, A.
	Title	Power Pulsing To Maximize Vibrational Excitation Efficiency in N₂Microwave Plasma: A Combined Experimental and Computational Study			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	3	Pages	1765-1779
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma is gaining increasing interest for N2 ﬁxation, being a ﬂexible, electricity-driven alternative for the current conventional fossil fuel-based N2 ﬁxation processes. As the vibrational-induced dissociation of N2 is found to be an energy-eﬃcient pathway to acquire atomic N for the ﬁxation processes, plasmas that are in vibrational nonequilibrium seem promising for this application. However, an important challenge in using nonequilibrium plasmas lies in preventing vibrational−translational (VT) relaxation processes, in which vibrational energy crucial for N2 dissociation is lost to gas heating. We present here both experimental and modeling results for the vibrational and gas temperature in a microsecond-pulsed microwave (MW) N2 plasma, showing how power pulsing can suppress this unfavorable VT relaxation and achieve a maximal vibrational nonequilibrium. By means of our kinetic model, we demonstrate that pulsed plasmas take advantage of the long time scale on which VT processes occur, yielding a very pronounced nonequilibrium over the whole N2 vibrational ladder. Additionally, the eﬀect of pulse parameters like the pulse frequency and pulse width are investigated, demonstrating that the advantage of pulsing to inhibit VT relaxation diminishes for high pulse frequencies (around 7000 kHz) and long power pulses (above 400 μs). Nevertheless, all regimes studied here demonstrate a clear vibrational nonequilibrium while only requiring a limited power-on time, and thus, we may conclude that a pulsed plasma seems very interesting for energyeﬃcient vibrational excitation.
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	Publisher		Place of Publication		Editor
	Language		Wos	000509438600001	Publication Date	2020-01-23
	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	Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023). 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: 3.7; 2020 IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:165586			Serial	5443
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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.
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	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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	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	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.
	Address
	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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	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.
	Address
	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	6368
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	Author	Gerrits, N.; Jackson, B.; Bogaerts, A.
	Title	Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces			Type	A1 Journal Article
	Year	2024	Publication	The Journal of Physical Chemistry Letters	Abbreviated Journal	J. Phys. Chem. Lett.
	Volume	15	Issue	9	Pages	2566-2572
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001177959900001	Publication Date	2024-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.7	Times cited		Open Access
	Notes	Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions.			Approved	Most recent IF: 5.7; 2024 IF: 9.353
	Call Number	PLASMANT @ plasmant @c:irua:204818			Serial	9114
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	Author	Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N.
	Title	Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO₂Hydrogenation			Type	A1 Journal Article
	Year	2024	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
	Volume	128	Issue	21	Pages	8611-8620
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links
	Impact Factor	3.7	Times cited		Open Access
	Notes	H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ;			Approved	Most recent IF: 3.7; 2024 IF: 4.536
	Call Number	PLASMANT @ plasmant @			Serial	9248
Permanent link to this record



	Author	Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
	Title	A counterion-catalyzed (S⁰H⁺)(X^-I⁺) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions			Type	A1 Journal article
	Year	2003	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	107	Issue	16	Pages	3690-3696
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000182350200005	Publication Date	2003-04-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.177; 2003 IF: 3.679
	Call Number	UA @ lucian @ c:irua:103300			Serial	24
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	Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
	Title	Accurate ab initio quartic force fields and thermochemistry of FNO and CINO			Type	A1 Journal article
	Year	1994	Publication	The journal of physical chemistry	Abbreviated Journal
	Volume	98	Issue	44	Pages	11394-11400
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	A1994PP89400022	Publication Date	2005-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3654;1541-5740;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	21	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:12310			Serial	44
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	Author	Huygh, S.; Neyts, E.C.
	Title	Adsorption of C and CH_x radicals on anatase (001) and the influence of oxygen vacancies			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	4908-4921
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000350840700052	Publication Date	2015-02-18
	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	13	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:124909			Serial	63
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	Author	Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G.
	Title	Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity			Type	A1 Journal article
	Year	2004	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	108	Issue		Pages	13905-13912
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000224164000003	Publication Date	2004-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	13	Open Access
	Notes	Fwo; Iuap P5/01			Approved	Most recent IF: 3.177; 2004 IF: 3.834
	Call Number	UA @ lucian @ c:irua:49014			Serial	92
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	Author	Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C.
	Title	Approaches to calculation of exciton interaction energies for a molecular dimer			Type	A1 Journal article
	Year	2004	Publication	Journal Of Physical Chemistry B	Abbreviated Journal	J Phys Chem B
	Volume	108	Issue		Pages	19155-19162
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000225695100015	Publication Date	2004-12-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	35	Open Access
	Notes				Approved	Most recent IF: 3.177; 2004 IF: 3.834
	Call Number	UA @ lucian @ c:irua:50259			Serial	147
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	Author	Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study			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	38	Pages	19442-19453
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000330162500022	Publication Date	2013-08-28
	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	6	Open Access
	Notes				Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:114855			Serial	170
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	Author	Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	6592-6603
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000351970800015	Publication Date	2015-03-04
	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	10	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125544			Serial	171
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	Author	Bittencourt, C.; Navio, C.; Nicolay, A.; Ruelle, B.; Godfroid, T.; Snyders, R.; Colomer, J.-F.; Lagos, M.J.; Ke, X.; Van Tendeloo, G.; Suarez-Martinez, I.; Ewels, C.P.
	Title	Atomic oxygen functionalization of vertically aligned carbon nanotubes			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	42	Pages	20412-20418
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Vertically aligned multiwalled carbon nanotubes (v-MWCNTs) are functionalized using atomic oxygen generated in a microwave plasma. X-ray photoelectron spectroscopy depth profile analysis shows that the plasma treatment effectively grafts oxygen exclusively at the v-MWCNT tips. Electron microscopy shows that neither the vertical alignment nor the structure of v-MWCNTs were affected by the plasma treatment. Density functional calculations suggest assignment of XPS C 1s peaks at 286.6 and 287.5 eV, to epoxy and carbonyl functional groups, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000296205600009	Publication Date	2011-10-04
	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	31	Open Access
	Notes	Iap			Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91890			Serial	174
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	Author	Gómez-Graña, S.; Goris, B.; Altantzis, T.; Fernández-López, C.; Carbó-Argibay, E.; Guerrero-Martínez, A.; Almora-Barrios, N.; López, N.; Pastoriza-Santos, I.; Pérez-Juste, J.; Bals, S.; Van Tendeloo, G.; Liz-Marzán, L.M.;
	Title	Au@Ag nanoparticles : halides stabilize {100} facets			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	4	Issue	13	Pages	2209-2216
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Seed-mediated growth is the most efficient methodology to control the size and shape of colloidal metal nanoparticles. In this process, the final nanocrystal shape is defined by the crystalline structure of the initial seed as well as by the presence of ligands and other additives that help to stabilize certain crystallographic facets. We analyze here the growth mechanism in aqueous solution of silver shells on presynthesized gold nanoparticles displaying various well-defined crystalline structures and morphologies. A thorough three-dimensional electron microscopy characterization of the morphology and internal structure of the resulting core-shell nanocrystals indicates that {100} facets are preferred for the outer silver shell, regardless of the morphology and crystallinity of the gold cores. These results are in agreement with theoretical analysis based on the relative surface energies of the exposed facets in the presence of halide ions.
	Address
	Corporate Author				Thesis
	Publisher	American Chemical Society	Place of Publication	Washington, D.C	Editor
	Language		Wos	000321809500018	Publication Date	2013-06-20
	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	131	Open Access
	Notes	267867 Plasmaquo; 246791 COUNTATOMS; 262348 ESMI; FWO			Approved	Most recent IF: 9.353; 2013 IF: 6.687
	Call Number	UA @ lucian @ c:irua:109811			Serial	204
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	Author	Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M.
	Title	Boron nitride mono layer : a strain-tunable nanosensor			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	25	Pages	13261-13267
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000321236400041	Publication Date	2013-06-03
	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	38	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ;			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109829			Serial	249
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	Author	Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
	Title	Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	50	Pages	24839-24848
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297947700050	Publication Date	2011-11-16
	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	36	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:94303			Serial	273
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	Author	Stambula, S.; Gauquelin, N.; Bugnet, M.; Gorantla, S.; Turner, S.; Sun, S.; Liu, J.; Zhang, G.; Sun, X.; Botton, G.A.
	Title	Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	8	Pages	3890-3900
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000332188100004	Publication Date	2014-02-12
	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	57	Open Access
	Notes	Fwo			Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:115571			Serial	352
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	Author	Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A.
	Title	Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation			Type	A1 Journal article
	Year	2010	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	114	Issue	12	Pages	5652-5660
	Keywords	A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000275855600044	Publication Date	2010-01-26
	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	2	Open Access
	Notes	; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 4.536; 2010 IF: 4.524
	Call Number	UA @ lucian @ c:irua:81391			Serial	402
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	Author	de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M.
	Title	Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	7	Pages	4399-4407
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301156500007	Publication Date	2012-01-04
	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	44	Open Access
	Notes	; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:113045			Serial	482
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	Author	Buffière, M.; Zaghi, A.E.; Lenaers, N.; Batuk, M.; Khelifi, S.; Drijkoningen, J.; Hamon, J.; Stesmans, A.; Kepa, J.; Afanas’ev, V.V.; Hadermann, J.; D’Haen, J.; Manca, J.; Vleugels, J.; Meuris, M.; Poortmans, J.;
	Title	Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe₂ solar cells			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	47	Pages	27201-27209
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000345722400003	Publication Date	2014-11-06
	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	4	Open Access
	Notes				Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:121332			Serial	801
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	Author	Ao, Z.M.; Peeters, F.M.
	Title	Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene			Type	A1 Journal article
	Year	2010	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	114	Issue	34	Pages	14503-14509
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000281129100027	Publication Date	2010-08-09
	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	110	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 4.536; 2010 IF: 4.524
	Call Number	UA @ lucian @ c:irua:84588			Serial	882
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	Author	Burriel, M.; Santiso, J.; Rossell, M.D.; Van Tendeloo, G.; Figueras, A.; Garcia, G.
	Title	Enhancing total conductivity of La₂NiO_4+\delta epitaxial thin films by reducing thickness			Type	A1 Journal article
	Year	2008	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	112	Issue	29	Pages	10982-10987
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000257724100057	Publication Date	2008-06-27
	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	35	Open Access
	Notes				Approved	Most recent IF: 4.536; 2008 IF: 3.396
	Call Number	UA @ lucian @ c:irua:76440			Serial	1067
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	Author	Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of bilayer fluorographene			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	36	Pages	19240-19245
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000308631300022	Publication Date	2012-08-21
	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	39	Open Access
	Notes	; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101842			Serial	1211
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