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Author | Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. | ||||
Title | Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 8 | Pages | 4117-4121 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000461722500001 | Publication Date | 2019-01-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 4 | Open Access | Not_Open_Access: Available from 31.01.2020 |
Notes | H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:157688 | Serial | 5167 | ||
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Author | Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. | ||||
Title | A systematic study of various 2D materials in the light of defect formation and oxidation | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 3 | Pages | 1089-1099 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000456147000009 | Publication Date | 2018-12-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 1 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:156715 | Serial | 5267 | ||
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Author | Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. | ||||
Title | How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 35 | Pages | 19327-19341 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. | ||||
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Language | Wos | 000486175400045 | Publication Date | 2019-08-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:162782 | Serial | 6303 | ||
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Author | Heirman, P.; Van Boxem, W.; Bogaerts, A. | ||||
Title | Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 24 | Pages | 12881-12894 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. | ||||
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Language | Wos | 000472214000012 | Publication Date | 2019-05-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:161314 | Serial | 6320 | ||
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Author | Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. | ||||
Title | Free energy barriers from biased molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 153 | Issue | 11 | Pages | 114118 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000574665600004 | Publication Date | 2020-09-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.4 | Times cited | Open Access | ||
Notes | Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. | Approved | Most recent IF: 4.4; 2020 IF: 2.965 | ||
Call Number | PLASMANT @ plasmant @c:irua:172456 | Serial | 6420 | ||
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Author | Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. | ||||
Title | Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 7 | Pages | 4205-4216 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000621595300016 | Publication Date | 2021-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:176672 | Serial | 6742 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 157 | Issue | 18 | Pages | 184113-10 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000885260600002 | Publication Date | 2022-11-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.4 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.4 | |||
Call Number | UA @ admin @ c:irua:192076 | Serial | 7266 | ||
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Author | Bal, K.M. | ||||
Title | Nucleation rates from small scale atomistic simulations and transition state theory | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 155 | Issue | 14 | Pages | 144111 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000755502100008 | Publication Date | 2021-09-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 2.965 | |||
Call Number | UA @ admin @ c:irua:184937 | Serial | 8320 | ||
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Author | Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. | ||||
Title | The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 21 | Pages | 13503-13514 |
Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000402488300013 | Publication Date | 2017-04-27 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 2 | Open Access | |
Notes | ; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:143514 | Serial | 5582 | ||
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Author | Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. | ||||
Title | Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 141-148 |
Keywords | A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) | ||||
Abstract | Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000368755500014 | Publication Date | 2015-11-05 | |
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ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 31 | Open Access | Not_Open_Access |
Notes | ; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:131589 | Serial | 4184 | ||
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Author | Lamoen, D.; Persson, B.N.J. | ||||
Title | Adsorption of potassium and oxygen on graphite: a theoretical study | Type | A1 Journal article | ||
Year | 1998 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 108 | Issue | Pages | 3332-3341 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000074379600032 | Publication Date | 2002-07-26 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 91 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
Call Number | UA @ lucian @ c:irua:19420 | Serial | 64 | ||
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Author | Lamoen, D.; Parrinello, M. | ||||
Title | Geometry and electronic structure of porphyrines and porphyrazines | Type | A1 Journal article | ||
Year | 1996 | Publication | Chemical Physics Letters | Abbreviated Journal | Chem Phys Lett |
Volume | 248 | Issue | Pages | 309 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1996TR41900002 | Publication Date | 0000-00-00 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.897 | Times cited | 46 | Open Access | |
Notes | Approved | CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 # | |||
Call Number | UA @ lucian @ c:irua:15821 | Serial | 1329 | ||
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Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
Title | Thermodynamic consistency and integral equations for the liquid structure | Type | A1 Journal article | ||
Year | 2002 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 117 | Issue | Pages | 10726 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000179495000031 | Publication Date | 2002-12-02 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | 2.965 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
Call Number | UA @ lucian @ c:irua:41406 | Serial | 3634 | ||
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Author | Ahenach, J.; Cool, P.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. | ||||
Title | Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane | Type | A1 Journal article | ||
Year | 1999 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 1 | Issue | Pages | 3703-3708 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000081765300046 | Publication Date | 2002-07-26 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 1999 IF: NA | |||
Call Number | UA @ lucian @ c:irua:28250 | Serial | 1660 | ||
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Author | Ramesha, B.M.; Pawlak, B.; Arenas Esteban, D.; Reekmans, G.; Bals, S.; Marchal, W.; Carleer, R.; Adriaensens, P.; Meynen, V. | ||||
Title | Partial hydrolysis of diphosphonate ester during the formation of hybrid Tio₂ nanoparticles : role of acid concentration | Type | A1 Journal article | ||
Year | 2023 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | |
Volume | Issue | Pages | e202300437-13 | ||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
Abstract | In the present work, a method was utilized to control the in‐situ partial hydrolysis of a diphosphonate ester in presence of a titania precursor and in function of acid content and its impact on the hybrid nanoparticles was assessed. The hydrolysis degree of organodiphosphonate ester linkers during the formation of hybrid organic‐inorganic metal oxide nanoparticles, are relatively underexplored . Quantitative solution NMR spectroscopy revealed that during the synthesis of TiO2 nanoparticles, an increase in acid concentration introduces a higher degree of partial hydrolysis of the TEPD linker into diverse acid/ester derivatives of TEPD. Increasing the HCl/Ti ratio from 1 to 3, resulted in an increase in degree of partial hydrolysis of the TEPD linker in solution from 4% to 18.8% under the here applied conditions. As a result of the difference in partial hydrolysis, the linker‐TiO2 bonding was altered. Upon subsequent drying of the colloidal TiO2 solution, different textures, at nanoscale and macroscopic scale, were obtained dependent on the HCl/Ti ratio and thus the degree of hydrolysis of TEPD. Understanding such linker‐TiO2 nanoparticle surface dynamics is crucial for making hybrid organic‐inorganic materials (i.e. (porous) metal phosphonates) employed in applications such as electronic/photonic devices, separation technology and heterogeneous catalysts. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001071673900001 | Publication Date | 2023-09-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235; 1439-7641 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 2.9 | Times cited | Open Access | OpenAccess | |
Notes | This work was supported by the Research Foundation-Flanders (FWO Vlaanderen) Project G.0121.17 N. The work was further supported by Hasselt University and the Research Foundation – Flanders (FWO Vlaanderen) via the Hercules project AUHL/15/2 – GOH3816 N. V. M. acknowledges the Research Foundation Flanders (FWO) for project K801621 N. B. M. R. acknowledges, Prof. Dr. Christophe Detavernier and Dr. Davy Deduystche (COCOON, Ghent University) for PXRD and VT-XRD measurements, Prof. Dr. Christophe Van De Velde (iPRACS, University of Antwerp) and Dr. Radu Ciocarlan (LADCA, University of Antwerp) for helpful discussions on PXRD measurements and Dr. Nick Gys (University of Antwerp and VITO) for ICP-OES measurements. | Approved | Most recent IF: 2.9; 2023 IF: 3.075 | ||
Call Number | UA @ admin @ c:irua:198934 | Serial | 8911 | ||
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Author | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
Title | A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 40 | Pages | 27866-27877 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 26 | Open Access | OpenAccess |
Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
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Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. | ||||
Title | High throughput first-principles calculations of bixbyite oxides for TCO applications | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 33 | Pages | 17724-17733 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000341064800041 | Publication Date | 2014-07-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 23 | Open Access | |
Notes | ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:118263 | Serial | 1469 | ||
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Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 40 | Pages | 22299-22308 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000343072800042 | Publication Date | 2014-09-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 43 | Open Access | |
Notes | ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:120465 | Serial | 2284 | ||
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Author | Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 6 | Pages | 2588-2596 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000329926700040 | Publication Date | 2013-12-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 47 | Open Access | |
Notes | Fwo; Goa; Hercules | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:114829 | Serial | 2525 | ||
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Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 5485-5489 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 20 | Open Access | |
Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | c:irua:123218 | Serial | 3592 | ||
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Author | Nikolaev, A.V.; Lamoen, D.; Partoens, B. | ||||
Title | Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 145 | Issue | 145 | Pages | 014101 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000379584700003 | Publication Date | 2016-07-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 11 | Open Access | |
Notes | A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. | Approved | Most recent IF: 2.965 | ||
Call Number | c:irua:134290 | Serial | 4099 | ||
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Author | Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 20542-20549 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. | ||||
Address | EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000381428600058 | Publication Date | 2016-07-08 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 34 | Open Access | |
Notes | We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:135091 | Serial | 4112 | ||
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Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 1945-1952 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 19 | Open Access | OpenAccess |
Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
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Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
Title | Structural and electronic properties of defects at grain boundaries in CuInSe2 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 14770-14780 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000403327200059 | Publication Date | 2017-05-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 12 | Open Access | OpenAccess |
Notes | We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @ c:irua:143869 | Serial | 4577 | ||
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Author | Ning, Y.; Zhang, X.; Wang, Y.; Sun, Y.; Shen, L.; Yang, X.; Van Tendeloo, G. | ||||
Title | Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst | Type | A1 Journal article | ||
Year | 2002 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 366 | Issue | 5/6 | Pages | 555-560 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000179484300017 | Publication Date | 2002-12-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 41 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2002 IF: 2.526 | |||
Call Number | UA @ lucian @ c:irua:54776 | Serial | 262 | ||
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Author | Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. | ||||
Title | Characterization of single-wall carbon nanotubes produced by CCVD method | Type | A1 Journal article | ||
Year | 2001 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 345 | Issue | Pages | 11-17 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000171066300003 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2001 IF: 2.364 | |||
Call Number | UA @ lucian @ c:irua:54775 | Serial | 332 | ||
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Author | Willems, I.; Konya, Z.; Colomer, J.F.; Van Tendeloo, G.; Nagaraju, N.; Fonseca, A.; Nagy, J.B. | ||||
Title | Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons | Type | A1 Journal article | ||
Year | 2000 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 317 | Issue | 1-2 | Pages | 71-76 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000085128300013 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 130 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2000 IF: 2.364 | |||
Call Number | UA @ lucian @ c:irua:103956 | Serial | 499 | ||
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Author | Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. | ||||
Title | Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 | Type | A1 Journal article | ||
Year | 2004 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 398 | Issue | 1-3 | Pages | 276-282 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000224720300050 | Publication Date | 2004-10-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2004 IF: 2.438 | |||
Call Number | UA @ lucian @ c:irua:103720 | Serial | 507 | ||
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Author | Bittencourt, C.; Felten, A.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Erni, R.; Van Tendeloo, G. | ||||
Title | Decorating carbon nanotubes with nickel nanoparticles | Type | A1 Journal article | ||
Year | 2007 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 436 | Issue | 4/6 | Pages | 368-372 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000245302000013 | Publication Date | 2007-01-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 78 | Open Access | |
Notes | Ia-Sfs; Pai 5/1 | Approved | Most recent IF: 1.815; 2007 IF: 2.207 | ||
Call Number | UA @ lucian @ c:irua:64310 | Serial | 611 | ||
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Author | Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B. | ||||
Title | Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method | Type | A1 Journal article | ||
Year | 2000 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 317 | Issue | 1-2 | Pages | 83-89 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000085128300015 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 344 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2000 IF: 2.364 | |||
Call Number | UA @ lucian @ c:irua:103957 | Serial | 1782 | ||
Permanent link to this record |