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Author Mernissi Cherigui, E.A.; Sentosun, K.; Bouckenooge, P.; Vanrompay, H.; Bals, S.; Terryn, H.; Ustarroz, J. url  doi
openurl 
  Title (up) A Comprehensive Study of the Electrodeposition of Nickel Nanostructures from Deep Eutectic Solvents: Self-Limiting Growth by Electrolysis of Residual Water 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 9337-9347  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride – urea (1:2 ChCl-U) deep eutectic solvent (DES). By combining electrochemical techniques with ex-situ FE-SEM, XPS, HAADF-STEM and EDX, the electrochemical processes occurring during nickel deposition were better understood. Special attention was given to the interaction between the solvent and the growing nickel nanoparticles. The application of a suffciently negative potential results into the electrocatlytic hydrolisis of residual water in the DES, which leads to the formation of a mixed layer of Ni/Ni(OH)2(ads). In addition, hydrogen bonds between hydroxide species and the DES components could be formed, quenching the growth of the nickel clusters favouring their aggregation. Due to these processes, a highly dense distribution of nickel nanostructures can be obtained within a wide potential range. Understanding the role of residual water and the interactions at the interface during metal electrodeposition from DESs is essential to produce supported nanostructures in a controllable way for a broad range of applications and technologies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400881100027 Publication Date 2017-04-12  
  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 66 Open Access OpenAccess  
  Notes E.A. Mernissi Cherigui acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). H.V. gratefully acknowledges financial support by the Flemish Fund for Scientifi c Research (FWO Vlaanderen). Finally, J. Ustarroz acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @ c:irua:142208UA @ admin @ c:irua:142208 Serial 4551  
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Author Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. doi  openurl
  Title (up) 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  
Permanent link to this record
 

 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. doi  openurl
  Title (up) 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 Gerrits, N.; Jackson, B.; Bogaerts, A. file  url
doi  openurl
  Title (up) 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 Gerrits, N. url  doi
openurl 
  Title (up) Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett  
  Volume 12 Issue 51 Pages 12157-12164  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000734045900001 Publication Date 2021-12-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.353 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.353  
  Call Number UA @ admin @ c:irua:184717 Serial 7413  
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Author Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title (up) 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 Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. pdf  url
doi  openurl
  Title (up) Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites Type A1 Journal Article
  Year 2023 Publication The Journal of Physical Chemistry C Abbreviated Journal J. Phys. Chem. C  
  Volume 127 Issue 48 Pages 23400-23411  
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;  
  Abstract CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001116862000001 Publication Date 2023-12-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; Approved Most recent IF: 3.7; 2023 IF: 4.536  
  Call Number EMAT @ emat @c:irua:202124 Serial 8985  
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Author Huygh, S.; Neyts, E.C. pdf  url
doi  openurl
  Title (up) Adsorption of C and CHx 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 Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C. doi  openurl
  Title (up) Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications Type A1 Journal article
  Year 2019 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett  
  Volume 10 Issue 4 Pages 727-734  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000459948800005 Publication Date 2019-01-30  
  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 67 Open Access  
  Notes ; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ; Approved Most recent IF: 9.353  
  Call Number UA @ admin @ c:irua:158618 Serial 5194  
Permanent link to this record
 

 
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. pdf  doi
openurl 
  Title (up) 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  
Permanent link to this record
 

 
Author Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C. doi  openurl
  Title (up) 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 Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. pdf  url
doi  openurl
  Title (up) Assessment of sulfur-functionalized MXenes for li-ion battery applications Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 39 Pages 21293-21304  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000577151900008 Publication Date 2020-09-01  
  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 3.7 Times cited 15 Open Access  
  Notes ; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number UA @ admin @ c:irua:172693 Serial 6452  
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Author Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. doi  openurl
  Title (up) 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. doi  openurl
  Title (up) 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. pdf  doi
openurl 
  Title (up) 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.; pdf  doi
openurl 
  Title (up) 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 Choukroun, D.; Daems, N.; Kenis, T.; Van Everbroeck, T.; Hereijgers, J.; Altantzis, T.; Bals, S.; Cool, P.; Breugelmans, T. pdf  url
doi  openurl
  Title (up) Bifunctional nickel-nitrogen-doped-carbon-supported copper electrocatalyst for CO2 reduction Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 124 Pages 1369-1381  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract Bifunctionality is a key feature of many industrial catalysts, supported metal clusters and particles in particular, and the development of such catalysts for the CO2 reduction reaction (CO2RR) to hydrocarbons and alcohols is gaining traction in light of recent advancements in the field. Carbon-supported Cu nanoparticles are suitable candidates for integration in the state-of-the-art reaction interfaces, and here, we propose, synthesize, and evaluate a bifunctional Ni–N-doped-C-supported Cu electrocatalyst, in which the support possesses active sites for selective CO2 conversion to CO and Cu nanoparticles catalyze either the direct CO2 or CO reduction to hydrocarbons. In this work, we introduce the scientific rationale behind the concept, its applicability, and the challenges with regard to the catalyst. From the practical aspect, the deposition of Cu nanoparticles onto carbon black and Ni–N–C supports via an ammonia-driven deposition precipitation method is reported and explored in more detail using X-ray diffraction, thermogravimetric analysis, and hydrogen temperature-programmed reduction. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy-dispersive X-ray spectroscopy (EDXS) give further evidence of the presence of Cu-containing nanoparticles on the Ni–N–C supports while revealing an additional relationship between the nanoparticle’s composition and the electrode’s electrocatalytic performance. Compared to the benchmark carbon black-supported Cu catalysts, Ni–N–C-supported Cu delivers up to a 2-fold increase in the partial C2H4 current density at −1.05 VRHE (C1/C2 = 0.67) and a concomitant 10-fold increase of the CO partial current density. The enhanced ethylene production metrics, obtained by virtue of the higher intrinsic activity of the Ni–N–C support, point out toward a synergistic action between the two catalytic functionalities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000508467700015 Publication Date 2020-01-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 24 Open Access OpenAccess  
  Notes ; N.D. acknowledges sponsoring from the research foundation of Flanders (FWO) in the frame of a postdoctoral grant (12Y3919N N.D.). J.H. greatly acknowledges the Research Foundation Flanders (FWO) for support through a postdoctoral fellowship (28761). T.V.E. and P.C. acknowledge financial support from the EU-Partial-PGMs project (H2020NMP-686086). The authors also acknowledge financial support from the university research fund (BOF-GOA PS ID No. 33928). ; Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number UA @ admin @ c:irua:165326 Serial 6286  
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Author Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. doi  openurl
  Title (up) 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 Benetti, G.; Caddeo, C.; Melis, C.; Ferrini, G.; Giannetti, C.; Winckelmans, N.; Bals, S.; J Van Bael, M.; Cavaliere, E.; Gavioli, L.; Banfi, F. pdf  url
doi  openurl
  Title (up) Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films 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 22434-22441  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Ultrathin metal nanoparticles coatings, synthesized by gas-phase deposition, are emerging as go-to materials in a variety of fields ranging from pathogens control, sensing to energy storage. Predicting their morphology and mechanical properties beyond a trial-and-error approach is a crucial issue limiting their exploitation in real-life applications. The morphology and mechanical properties of Ag nanoparticles ultrathin films, synthesized by supersonic cluster beam deposition, are here assessed adopting a bottom-up, multi-technique approach. A virtual film model is proposed merging high resolution scanning transmission electron microscopy, supersonic cluster beam dynamics and molecular dynamics simulations. The model is validated against mechanical nanometrology measurements and is readily extendable to metals other than Ag. The virtual film is shown to be a flexible and reliable predictive tool to access morphology-dependent properties such as mesoscale gas-dynamics and elasticity of ultrathin films synthesized by gas-phase deposition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000413131700072 Publication Date 2017-09-11  
  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 30 Open Access OpenAccess  
  Notes ; All authors thank Prof. Dr. Luciano Colombo for enlightening discussions. C.C. and F.B. acknowledge financial support from the MIUR Futuro in ricerca 2013 Grant in the frame of the ULTRANANO Project (Project No. RBFR13NEA4). F.B., G.F., and C.G. acknowledge support from Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants. F.B. acknowledges financial support from Fondazione E.U.L.O. The authors acknowledge financial support from the European Union through the seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). ; Approved Most recent IF: 4.536  
  Call Number EMAT @ emat @c:irua:145828UA @ admin @ c:irua:145828 Serial 4706  
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Author Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. url  doi
openurl 
  Title (up) C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain 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 12485-12499  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000468368800053 Publication Date 2019-04-24  
  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 67 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:160323 Serial 5196  
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Author Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. doi  openurl
  Title (up) 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. pdf  doi
openurl 
  Title (up) 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 Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. pdf  url
doi  openurl
  Title (up) Clogging and unclogging of hydrocarbon-contaminated nanochannels Type A1 Journal article
  Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett  
  Volume 13 Issue 49 Pages 11454-11463  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000893147700001 Publication Date 2022-12-05  
  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 OpenAccess  
  Notes Approved Most recent IF: 5.7  
  Call Number UA @ admin @ c:irua:192815 Serial 7263  
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Author Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A. pdf  doi
openurl 
  Title (up) 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 Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. pdf  url
doi  openurl
  Title (up) Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 26 Pages 14409-14415  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672734100027 Publication Date 2021-06-24  
  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:179850 Serial 7719  
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Author de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M. doi  openurl
  Title (up) 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 Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. pdf  url
doi  openurl
  Title (up) Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling Type A1 Journal Article
  Year 2023 Publication The Journal of Physical Chemistry C Abbreviated Journal J. Phys. Chem. C  
  Volume 127 Issue 47 Pages 23023-23033  
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;  
  Abstract In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001111637100001 Publication Date 2023-11-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). Approved Most recent IF: 3.7; 2023 IF: 4.536  
  Call Number EMAT @ emat @c:irua:201671 Serial 8974  
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Author Van de Sompel, P.; Khalilov, U.; Neyts, E.C. pdf  url
doi  openurl
  Title (up) Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 14 Pages 7849-7855  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000641307100032 Publication Date 2021-04-06  
  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  
  Impact Factor 4.536 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:178393 Serial 7729  
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Author Borah, R.; Verbruggen, S.W. url  doi
openurl 
  Title (up) Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control 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 50 Pages 30594-30603  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000503919500061 Publication Date 2019-11-20  
  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:164530 Serial 5938  
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Author Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title (up) CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging 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 11 Pages 6516-6525  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000462260700024 Publication Date 2019-02-21  
  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 4 Open Access OpenAccess  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:159422 Serial 5281  
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