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	Author	Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A.
	Title	Nanosecond Pulsed Discharge for CO₂Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance			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	19	Pages	12104-12116
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy eﬃciencies are in reasonable agreement with experimental results over a wide range of speciﬁc energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-eﬃcient CO2 conversion. A signiﬁcant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy eﬃciency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-eﬃcient CO2 conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468368800009	Publication Date	2019-05-16
	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	4	Open Access	Not_Open_Access: Available from 26.04.2020
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge ﬁnancial support from the Fund for Scientiﬁc Research, Flanders (FWO; Grant no. G.0383.16N).			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159976			Serial	5174
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	Author	Winckelmans, N.; Altantzis, T.; Grzelczak, M.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Bals, S.
	Title	Multimode Electron Tomography as a Tool to Characterize the Internal Structure and Morphology of Gold Nanoparticles			Type	A1 Journal article
	Year	2018	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	122	Issue	122	Pages	13522-13528
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Three dimensional (3D) characterization of structural defects in nanoparticles by transmission electron microscopy is far from straightforward. We propose the use of a dose-efficient approach, so-called multimode tomography, during which tilt series of low and high angle annular dark field scanning transmission electron microscopy projection images are acquired simultaneously. In this manner, not only reliable information can be obtained concerning the shape of the nanoparticles, but also the twin planes can be clearly visualized in 3D. As an example, we demonstrate the application of this approach to identify the position of the seeds with respect to the twinning planes in anisotropic gold nanoparticles synthesized using a seed mediated growth approach.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000437811500036	Publication Date	2018-01-16
	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	23	Open Access	OpenAccess
	Notes	S.B. and N.W. acknowledge funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.B. and T.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0369.15N and G.0218.14N) and a postdoctoral research grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). L.M.L.-M. and S.B. acknowledge funding from the European Commission (grant EUSMI 731019). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara;			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:148164UA @ admin @ c:irua:148164			Serial	4807
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	Author	Nayuk, R.; Zacher, D.; Schweins, R.; Wiktor, C.; Fischer, R.A.; Van Tendeloo, G.; Huber, K.
	Title	Modulated formation of MOF-5 nanoparticles : a SANS analysis			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	10	Pages	6127-6135
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301509600020	Publication Date	2012-02-16
	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	24	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:97789			Serial	2163
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	Author	Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A.
	Title	Modeling Plasma-based CO₂and CH₄Conversion in Mixtures with N₂, O₂, and H₂O: The Bigger Plasma Chemistry Picture			Type	A1 Journal article
	Year	2018	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	122	Issue	16	Pages	8704-8723
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane (CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000431151200002	Publication Date	2018-04-26
	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	4.536	Times cited	28	Open Access	OpenAccess
	Notes	Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:150969			Serial	4922
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	Author	Berthelot, A.; Bogaerts, A.
	Title	Modeling of CO₂Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	121	Pages	8236-8251
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000400039300002	Publication Date	2017-04-20
	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	47	Open Access	OpenAccess
	Notes	Federaal Wetenschapsbeleid;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:142809			Serial	4567
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	Author	Rogolino, A.; Claes, N.; Cizaurre, J.; Marauri, A.; Jumbo-Nogales, A.; Lawera, Z.; Kruse, J.; Sanroman-Iglesias, M.; Zarketa, I.; Calvo, U.; Jimenez-Izal, E.; Rakovich, Y.P.; Bals, S.; Matxain, J.M.; Grzelczak, M.
	Title	Metal-polymer heterojunction in colloidal-phase plasmonic catalysis			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	13	Issue	10	Pages	2264-2272
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Plasmonic catalysis in the colloidal phase requires robust surface ligands that prevent particles from aggregation in adverse chemical environments and allow carrier flow from reagents to nanoparticles. This work describes the use of a water-soluble conjugated polymer comprising a thiophene moiety as a surface ligand for gold nanoparticles to create a hybrid system that, under the action of visible light, drives the conversion of the biorelevant NAD+ to its highly energetic reduced form NADH. A combination of advanced microscopy techniques and numerical simulations revealed that the robust metal-polymer heterojunction, rich in sulfonate functional groups, directs the interaction of electron-donor molecules with the plasmonic photocatalyst. The tight binding of polymer to the gold surface precludes the need for conventional transition-metal surface cocatalysts, which were previously shown to be essential for photocatalytic NAD(+) reduction but are known to hinder the optical properties of plasmonic nanocrystals. Moreover, computational studies indicated that the coating polymer fosters a closer interaction between the sacrificial electron-donor triethanolamine and the nanoparticles, thus enhancing the reactivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000776518000001	Publication Date	0000-00-00
	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	1	Open Access	OpenAccess
	Notes	This work was supported by grant PID2019-111772RB-I00 funded by MCIN/AEI/10.13039/501100011033 and grant IT 1254-19 funded by Basque Government. The authors acknowledge the financial support of the European Commission (EUSMI, Grant 731019). S.B. is grateful to the European Research Council (ERC-CoG-2019 815128). The authors acknowledge the contributions by Dr. Adrian Pedrazo Tardajos related to sample support and electron microscopy experiments.; realnano;sygmaSB			Approved	Most recent IF: 5.7
	Call Number	UA @ admin @ c:irua:188008			Serial	7062
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	Author	Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M.
	Title	Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils			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	4460-4464
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000332188100069	Publication Date	2014-01-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	16	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, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ;			Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:128874			Serial	4600
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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	Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P.
	Title	Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	121	Pages	26275-26286
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Anatase nanosheets with exposed {001} facets have gained increasing interest for photocatalytic applications. To fully understand the structure-to-activity relation, combined experimental and computational methods have been exploited. Anatase nanosheets were prepared under hydrothermal conditions in the presence of fluorine ions. High resolution scanning transmission electron microscopy was used to fully characterize the synthesized material, confirming the TiO2 nanosheet morphology. Moreover, the surface structure and composition of a single nanosheet could be determined by annular bright-field scanning transmission electron microscopy (ABF-STEM) and STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed {001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+ species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species. Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the {001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms near the surface, show only a low photocatalytic activity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000417228500017	Publication Date	2017-11-30
	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	20	Open Access	OpenAccess
	Notes	The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara;			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240			Serial	4771
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	Author	Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
	Title	Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	121	Pages	5787-5799
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000396969900037	Publication Date	2017-03-16
	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	5	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G012413N ;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:142202			Serial	4537
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	Author	Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K.
	Title	Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium			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	35	Pages	17523-17532
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000294386000037	Publication Date	2011-08-01
	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	9	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91714			Serial	1980
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	Author	Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
	Title	Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials			Type	A1 Journal article
	Year	2002	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	106	Issue		Pages	4470-4476
	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	000175356900019	Publication Date	2002-07-26
	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	23	Open Access
	Notes				Approved	Most recent IF: 3.177; 2002 IF: 3.611
	Call Number	UA @ lucian @ c:irua:46279			Serial	1811
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	Author	Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T.
	Title	Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping			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	11903-11908
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000355495600072	Publication Date	2015-05-06
	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	3	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125928			Serial	1760
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	Author	Sanchez-Iglesias, A.; Jenkinson, K.; Bals, S.; Liz-Marzan, L.M.
	Title	Kinetic regulation of the synthesis of pentatwinned gold nanorods below room temperature			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	43	Pages	23937-23944
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The synthesis of gold nanorods requires the presence of symmetry-breaking and shape-directing additives, among which bromide ions and quaternary ammonium surfactants have been reported as essential. As a result, hexadecyltrimethylammonium bromide (CTAB) has been selected as the most efficient surfactant to direct anisotropic growth. One of the difficulties arising from this selection is the low solubility of CTAB in water at room temperature, and therefore the seeded growth of gold nanorods is usually performed at 25 degrees C or above, which has restricted so far the analysis of kinetic effects derived from lower temperatures. We report a systematic study of the synthesis of gold nanorods from pentatwinned seeds using hexadecyltrimethylammonium chloride (CTAC) as the principal surfactant and a low concentration of bromide as shape-directing agent. Under these conditions, the synthesis can be performed at temperatures as low as 8 degrees C, and the corresponding kinetic effects can be studied, resulting in temperature-controlled aspect ratio tunability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000716453300038	Publication Date	2021-10-23
	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	OpenAccess
	Notes	realnano; sygmaSB; This work was supported by the National Science Foundation (NSF) under award NSF CHE-1808502 (P.C. and I.J.). This work made use of the EPIC facility of Northwestern University's NUANCE Center, which has received support from the SHyNE Resource (NSF ECCS-2025633), the IIN, and Northwestern's MRSEC program (NSF DMR-1720139). D.A E. and S.B. acknowledge funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 REALNANO and Grant Agreement No. 731019 EUSMI).			Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:184104			Serial	6868
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	Author	Korkmaz, Y.A.; Bulutay, C.; Sevik, C.
	Title	k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	13	Pages	7439-7450
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000639044400045	Publication Date	2021-03-26
	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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:178264			Serial	8136
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	Author	Stevens, W.J.J.; Lebeau, K.; Mertens, M.; Van Tendeloo, G.; Cool, P.; Vansant, E.F.
	Title	Investigation of the morphology of the mesoporous SBA-16 and SBA-15 materials			Type	A1 Journal article
	Year	2006	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	110	Issue	18	Pages	9183-9187
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000237451300042	Publication Date	2006-05-04
	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	109	Open Access
	Notes				Approved	Most recent IF: 3.177; 2006 IF: 4.115
	Call Number	UA @ lucian @ c:irua:58264			Serial	1738
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	Author	Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
	Title	Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	11	Issue	17	Pages	7363-7370
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569375400061	Publication Date	2020-08-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited	35	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ;			Approved	Most recent IF: 5.7; 2020 IF: 9.353
	Call Number	UA @ admin @ c:irua:171996			Serial	6546
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	Author	Aerts, R.; Martens, T.; Bogaerts, A.
	Title	Influence of vibrational states on CO₂ splitting by dielectric barrier discharges			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	44	Pages	23257-23273
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000310769300012	Publication Date	2012-10-19
	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	112	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101764			Serial	1659
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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.
	Address
	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	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).
	Address
	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	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.
	Address
	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
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Identification of a unique pyridinic FeN₄C_x electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies			Type	A1 Journal article
	Year	2022	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	126	Issue	34	Pages	14460-14469
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000859545200001	Publication Date	2022-08-17
	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
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:191469			Serial	7268
Permanent link to this record



	Author	Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
	Title	Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation			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	15	Pages	4818-4823
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000288401200060	Publication Date	2011-03-02
	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	28	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:89858			Serial	1543
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	Author	Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
	Title	Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature			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	15	Pages	8649-8656
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. 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	000302924900035	Publication Date	2012-03-26
	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	32	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:98259			Serial	1542
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	Author	Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M.
	Title	Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide			Type	A1 Journal article
	Year	2006	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	110	Issue	9	Pages	4030-4038
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000235944500033	Publication Date	2006-03-02
	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	234	Open Access
	Notes				Approved	Most recent IF: 3.177; 2006 IF: 4.115
	Call Number	UA @ lucian @ c:irua:56988			Serial	1540
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	Author	dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M.
	Title	Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	126	Issue	45	Pages	19519-19531
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000883021700001	Publication Date	2022-11-04
	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	3.7	Times cited	10	Open Access	Not_Open_Access
	Notes	The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) .			Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:192104			Serial	7311
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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	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	Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C.
	Title	High Coke Resistance of a TiO₂Anatase (001) Catalyst Surface during Dry Reforming of Methane			Type	A1 Journal Article
	Year	2018	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	122	Issue	17	Pages	9389-9396
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000431723700014	Publication Date	2018-05-03
	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	OpenAccess
	Notes	Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:151529c:irua:152816			Serial	5000
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	Author	Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D.
	Title	Graphane- and fluorographene-based quantum dots			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	31	Pages	16242-16247
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000323082300046	Publication Date	2013-07-15
	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	14	Open Access
	Notes	FWO; GOW; Hercules			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109457			Serial	1367
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