| Records |
| Author |
Verbruggen, S.W.; Lenaerts, S.; Denys, S. |
| Title |
Analytic versus CFD approach for kinetic modeling of gas phase photocatalysis |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
| Volume |
262 |
Issue |
|
Pages |
1-8 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract  |
In this work two methods for determining the LangmuirHinshelwood kinetic parameters for a slit-shaped flat bed photocatalytic reactor are compared: an analytic mass transfer based model adapted from literature and a computational fluid dynamics (CFD) approach that was used in conjunction with a simplex optimization routine. Despite the differences between both approaches, similar values for the kinetic parameters and similar trends in terms of their UV intensity dependence were found. Using an effectiveness-NTU (number of transfer units) approach, the analytic mass transfer based method could quantify the relative contributions of the rate limiting steps through a reaction effectiveness parameter. The numeric CFD approach on the other hand could yield the two kinetic parameters that determine the photocatalytic reaction rate simultaneously. Furthermore, it proved to be more accurate as it accounts for the spatial variation of flow rate, reaction rate and concentrations at the surface of the photocatalyst. We elaborate this dual kinetic analysis with regard to the photocatalytic degradation of acetaldehyde in air over a silicon wafer coated with a layer of TiO2 P25 (Evonik) and study the usefulness and limitations of both strategies. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000347577700001 |
Publication Date |
2014-09-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.216 |
Times cited |
30 |
Open Access |
|
| Notes |
; S.W.V. acknowledges the Research Foundation of Flanders (FWO) for financial support. ; |
Approved |
Most recent IF: 6.216; 2015 IF: 4.321 |
| Call Number |
UA @ admin @ c:irua:119724 |
Serial |
5927 |
| Permanent link to this record |
| |
|
| |
| Author |
Pauwels, D.; Pilehvar, S.; Geboes, B.; Hubin, A.; De Wael, K.; Breugelmans, T. |
| Title |
A new multisine-based impedimetric aptasensing platform |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Electrochemistry communications |
Abbreviated Journal |
Electrochem Commun |
| Volume |
71 |
Issue |
|
Pages |
23-27 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
In this work an aptamer-based biosensor is combined with a multisine electrochemical impedance spectroscopy sensing methodology into a novel and promising biosensing strategy. Employing a multisine instead of a traditional single sine measuring method allows the detection and quantification of parameters that provide information about the accuracy and reliability of the results, such as noise and distortions. This does not only lead to a shorter measurement time, but it also enables an easy and fast evaluation of the quality of the data and fitting, leading to more accurate results. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000383445000006 |
Publication Date |
2016-07-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1388-2481; 1873-1902 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.396 |
Times cited |
1 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 4.396 |
| Call Number |
UA @ admin @ c:irua:134765 |
Serial |
5746 |
| Permanent link to this record |
| |
|
| |
| Author |
Shirazi, M.; Bogaerts, A.; Neyts, E.C. |
| Title |
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
19 |
Issue |
19 |
Pages |
19150-19158 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000406334300034 |
Publication Date |
2017-06-22 |
| 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 |
10 |
Open Access |
OpenAccess |
| Notes |
Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 4.123 |
| Call Number |
PLASMANT @ plasmant @ c:irua:144794 |
Serial |
4633 |
| Permanent link to this record |
| |
|
| |
| 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. |
| Title |
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 |
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| Corporate Author |
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Thesis |
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| 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 |
| Permanent link to this record |
| |
|
| |
| Author |
Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. |
| Title |
Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
17 |
Pages |
10218-10224 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000641719700001 |
Publication Date |
2021-04-15 |
| 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:178252 |
Serial |
7043 |
| Permanent link to this record |
| |
|
| |
| Author |
Hao, Y.; Velpula, G.; Kaltenegger, M.; Bodlos, W.R.; Vibert, F.; Mali, K.S.; De Feyter, S.; Resel, R.; Geerts, Y.H.; Van Aert, S.; Beljonne, D.; Lazzaroni, R. |
| Title |
From 2D to 3D : bridging self-assembled monolayers to a substrate-induced polymorph in a molecular semiconductor |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
34 |
Issue |
5 |
Pages |
2238-2248 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In this study, a new bottom-up approach is proposed to predict the crystal structure of the substrate-induced polymorph (SIP) of an archetypal molecular semiconductor. In spite of intense efforts, the formation mechanism of SIPs is still not fully understood, and predicting their crystal structure is a very delicate task. Here, we selected lead phthalocyanine (PbPc) as a prototypical molecular material because it is a highly symmetrical yet nonplanar molecule and we demonstrate that the growth and crystal structure of the PbPc SIPs can be templated by the corresponding physisorbed self-assembled molecular networks (SAMNs). Starting from SAMNs of PbPc formed at the solution/graphite interface, the structural and energetic aspects of the assembly were studied by a combination of in situ scanning tunneling microscopy and multiscale computational chemistry approach. Then, the growth of a PbPc SIP on top of the physisorbed monolayer was modeled without prior experimental knowledge, from which the crystal structure of the SIP was predicted. The theoretical prediction of the SIP was verified by determining the crystal structure of PbPc thin films using X-ray diffraction techniques, revealing the formation of a new polymorph of PbPc on the graphite substrate. This study clearly illustrates the correlation between the SAMNs and SIPs, which are traditionally considered as two separate but conceptually connected research areas. This approach is applicable to molecular materials in general to predict the crystal structure of their SIPs. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000812125800001 |
Publication Date |
2022-02-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756; 1520-5002 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.6 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 8.6 |
| Call Number |
UA @ admin @ c:irua:189086 |
Serial |
7084 |
| Permanent link to this record |
| |
|
| |
| Author |
Smeulders, G.; van Oers, C.; Van Havenbergh, K.; Houthoofd, K.; Mertens, M.; Martens, J.A.; Bals, S.; Maes, B.U.W.; Meynen, V.; Cool, P. |
| Title |
Smart heating profiles for the synthesis of benzene bridged periodic mesoporous organosilicas |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
| Volume |
175 |
Issue |
|
Pages |
585-591 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY) |
| Abstract |
In this study the effects of the heating rate and heating time on the formation of crystal-like benzene bridged periodic mesoporous organosilicas (PMOs) are investigated. The time needed to heat up an autoclave during the hydrothermal treatment has shown to be crucial in the synthesis of PMOs, while the total duration of heating gave rise to only minor differences. By choosing a smart heating profile, superior PMO materials can be obtained in a short time. Different heating profiles in a range from one minute to one hour are adopted by microwave equipment and compared with conventional heating methods. The heating rate has a large influence on the porosity characteristics and the uniformity of the obtained particles. Moreover, two new alternative synthetic strategies to adopt the smart heating profile are presented, in order to give some possible solutions for the expensive microwave equipment. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000297875900069 |
Publication Date |
2011-10-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1385-8947; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.216 |
Times cited |
7 |
Open Access |
|
| Notes |
Fwo; Goa-Bof |
Approved |
Most recent IF: 6.216; 2011 IF: 3.461 |
| Call Number |
UA @ lucian @ c:irua:93630 |
Serial |
3044 |
| Permanent link to this record |
| |
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| |
| Author |
Morozov, V.A.; Arakcheeva, A.V.; Pattison, P.; Meert, K.W.; Smet, P.F.; Poelman, D.; Gauquelin, N.; Verbeeck, J.; Abakumov, A.M.; Hadermann, J. |
| Title |
KEu(MoO4)2 : polymorphism, structures, and luminescent properties |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
27 |
Issue |
27 |
Pages |
5519-5530 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In this paper, with the example of two different polymorphs of KEu(MoO4)2, the influence of the ordering of the A-cations on the luminescent properties in scheelite related compounds (A′,A″)n[(B′,B″)O4]m is investigated. The polymorphs were synthesized using a solid state method. The study confirmed the existence of only two polymorphic forms at annealing temperature range 9231203 K and ambient pressure: a low temperature anorthic α-phase and a monoclinic high temperature β-phase with an incommensurately modulated structure. The structures of both polymorphs were solved using transmission electron microscopy and refined from synchrotron powder X-ray diffraction data. The monoclinic β-KEu(MoO4)2 has a (3+1)-dimensional incommensurately modulated structure (superspace group I2/b(αβ0)00, a = 5.52645(4) Å, b = 5.28277(4) Å, c = 11.73797(8) Å, γ = 91.2189(4)o, q = 0.56821(2)a*0.12388(3)b*), whereas the anorthic α-phase is (3+1)-dimensional commensurately modulated (superspace group I1̅(αβγ)0, a = 5.58727(22) Å, b = 5.29188(18)Å, c = 11.7120(4) Å, α = 90.485(3)o, β = 88.074(3)o, γ = 91.0270(23)o, q = 1/2a* + 1/2c*). In both cases the modulation arises due to Eu/K cation ordering at the A site: the formation of a 2-dimensional Eu3+ network is characteristic for the α-phase, while a 3-dimensional Eu3+-framework is observed for the β-phase structure. The luminescent properties of KEu(MoO4)2 samples prepared under different annealing conditions were measured, and the relation between their optical properties and their structures is discussed. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000360323700011 |
Publication Date |
2015-07-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
26 |
Open Access |
|
| Notes |
278510 Vortex; Fwo G039211n; G004413n ECASJO_; |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| Call Number |
c:irua:127244 |
Serial |
3537 |
| Permanent link to this record |
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| |
| Author |
Vermeulen, M.; Janssens, K.; Sanyova, J.; Rahemi, V.; McGlinchey, C.; De Wael, K. |
| Title |
Assessing the stability of arsenic sulfide pigments and influence of the binding media on their degradation by means of spectroscopic and electrochemical techniques |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Microchemical journal |
Abbreviated Journal |
Microchem J |
| Volume |
138 |
Issue |
138 |
Pages |
82-91 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
In this paper, we used the semiconducting and lightfastness properties of synthetic and mineral arsenic sulfide pigments to study their stability by means of electrochemical and microfadometric techniques. A combination of these techniques shows that in the early stage of the degradation process, amorphous arsenic sulfides are more stable than both crystalline forms, while upon longer exposure time, amorphous pigments will fade more than both mineral pigments, making it less suitable. While the stability study was carried out on unbound pigments, the influence of the organic binder on the relative degradation of the arsenic sulfide pigments was investigated through a multi-analytical approach on pigment/binder mock-up paint samples. For this purpose, the formation of arsenic trioxide was assessed by micro Fourier transform infrared (μ-FTIR) spectroscopy while the influence of the binder on the formation of sulfates was studied by means of synchrotron radiation X-ray near edge structure (μ-XANES). Both techniques elucidate a higher stability of all pigments in gum arabic while the use of egg yolk as binder leads to the most degradation, most likely due to its sulfur-rich composition. In the context of the degradation of arsenic sulfide pigments, other binders such as animal glue, egg white or linseed oil show an intermediate impact. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000428103000010 |
Publication Date |
2018-01-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.034 |
Times cited |
4 |
Open Access |
|
| Notes |
; This research is made possible with the support of the Belgian Science Policy Office (BELSPO, Brussels) through the research program Science for a Sustainable Development – SDD, “Long-term role and fate of metal-sulfides in painted works of art – S2ART” (grant number SD/RI/04A). We gratefully acknowledge Megane Willems (Institut Paul-Lambin) for her help with mu-FFIR analyses and realization of the mock-up paint samples. We acknowledge the Paul Scherrer Institut, Villigen, Switzerland for provision of synchrotron radiation beamtime at beamline Phoenix of the SLS. ; |
Approved |
Most recent IF: 3.034 |
| Call Number |
UA @ admin @ c:irua:150149 |
Serial |
5482 |
| Permanent link to this record |
| |
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| |
| Author |
Aerts, R.; Martens, T.; Bogaerts, A. |
| Title |
Influence of vibrational states on CO2 splitting by dielectric barrier discharges |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
116 |
Issue |
44 |
Pages |
23257-23273 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000310769300012 |
Publication Date |
2012-10-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
112 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
| Call Number |
UA @ lucian @ c:irua:101764 |
Serial |
1659 |
| Permanent link to this record |
| |
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| |
| Author |
Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H. |
| Title |
Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
| Volume |
45 |
Issue |
|
Pages |
9368-9374 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000645671700001 |
Publication Date |
2021-04-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.269 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.269 |
| Call Number |
UA @ admin @ c:irua:178245 |
Serial |
7006 |
| Permanent link to this record |
| |
|
| |
| Author |
Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A. |
| Title |
Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
23 |
Issue |
6 |
Pages |
1414-1423 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000288291400011 |
Publication Date |
2011-02-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
9 |
Open Access |
|
| Notes |
Iwt; Fwo; Esteem 026019; Iap |
Approved |
Most recent IF: 9.466; 2011 IF: 7.286 |
| Call Number |
UA @ lucian @ c:irua:87642 |
Serial |
3605 |
| Permanent link to this record |
| |
|
| |
| Author |
Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S. |
| Title |
Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Pure and applied chemistry |
Abbreviated Journal |
Pure Appl Chem |
| Volume |
82 |
Issue |
6 |
Pages |
1283-1299 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000279063900010 |
Publication Date |
2010-04-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1365-3075;0033-4545; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.626 |
Times cited |
13 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.626; 2010 IF: 2.134 |
| Call Number |
UA @ lucian @ c:irua:82108 |
Serial |
2134 |
| Permanent link to this record |
| |
|
| |
| Author |
Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. |
| Title |
CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| Volume |
22 |
Issue |
4 |
Pages |
1366-1377 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000518034000032 |
Publication Date |
2020-01-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9262 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
| Call Number |
PLASMANT @ plasmant @c:irua:167136 |
Serial |
6339 |
| Permanent link to this record |
| |
|
| |
| Author |
Neyts, E.C. |
| Title |
Plasma-Surface Interactions in Plasma Catalysis |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
| Volume |
36 |
Issue |
36 |
Pages |
185-212 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000370720800011 |
Publication Date |
2015-10-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0272-4324 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.355 |
Times cited |
66 |
Open Access |
|
| Notes |
The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. |
Approved |
Most recent IF: 2.355 |
| Call Number |
c:irua:130742 |
Serial |
4004 |
| Permanent link to this record |
| |
|
| |
| Author |
Pacquets, L.; Irtem, E.; Neukermans, S.; Daems, N.; Bals, S.; Breugelmans, T. |
| Title |
Size-controlled electrodeposition of Cu nanoparticles on gas diffusion electrodes in methanesulfonic acid solution |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Applied Electrochemistry |
Abbreviated Journal |
J Appl Electrochem |
| Volume |
51 |
Issue |
2 |
Pages |
|
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
In this paper electrodeposition is used to obtain Cu nanoparticles, as it allows good control over particle size and distribution. These Cu particles were deposited onto a gas diffusion electrode which increased the resulting surface area. Prior to deposition, the surface was pre-treated with NaOH, HNO3, MQ and TX100 to investigate the influence on the electrodeposition of Cu on the gas diffusion electrode (GDE). When using HNO3, the smallest particles with the most homogeneous distribution and high particle roughness were obtained. Once the optimal substrate was determined, we further demonstrated that by altering the electrodeposition parameters, the particle size and density could be tuned. On the one hand, increasing the nucleation potential led to a higher particle density resulting in smaller particles because of an increased competition between particles. Finally, the Cu particle size increased when applying a greater growth charge and growth potential. This fundamental study thus opens up a path towards the synthesis of supported Cu materials with increased surface areas, which is interesting from a catalytic point of view. Larger surface areas are generally correlated with a better catalyst performance and thus higher product yields. This research can contributed in obtaining new insides into the deposition of metallic nanoparticles on rough surfaces. [GRAPHICS] . |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000568651000001 |
Publication Date |
2020-09-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-891x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.9 |
Times cited |
3 |
Open Access |
OpenAccess |
| Notes |
; L. Pacquets was supported through a PhD fellowship strategic basic research (1S56918N) of the Research Foundation-Flanders (FWO). N. Daems was supported through a postdoctoral fellowship (12Y3919N-ND) of the Research Foundation-Flanders (FWO). S. Neukermans was supported through an FWO project grant (G093317N). This research was financed by the research counsel of the university of Antwerp (BOF-GOA 33928). The authors recognize the contribution of Thomas Kenis for analytical validation and methodology. ; |
Approved |
Most recent IF: 2.9; 2020 IF: 2.235 |
| Call Number |
UA @ admin @ c:irua:171588 |
Serial |
6603 |
| Permanent link to this record |
| |
|
| |
| Author |
Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K. |
| Title |
Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| Volume |
142 |
Issue |
46 |
Pages |
jacs.0c08691-19630 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry |
| Abstract |
In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000592911000024 |
Publication Date |
2020-11-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
15 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 15; 2020 IF: 13.858 |
| Call Number |
UA @ admin @ c:irua:173136 |
Serial |
6488 |
| Permanent link to this record |
| |
|
| |
| Author |
Neyts, E.C.; Bogaerts, A. |
| Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
| Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
| Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
| Permanent link to this record |
| |
|
| |
| Author |
Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M. |
| Title |
Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
3 |
Issue |
3 |
Pages |
19754-19764 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000362041300018 |
Publication Date |
2015-08-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.867; 2015 IF: 7.443 |
| Call Number |
UA @ lucian @ c:irua:132566 |
Serial |
4253 |
| Permanent link to this record |
| |
|
| |
| Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000697364300001 |
Publication Date |
2021-09-02 |
| 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 |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
| Title |
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
22 |
Issue |
4 |
Pages |
2249-2261 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000510729400042 |
Publication Date |
2019-12-24 |
| 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 |
3.3 |
Times cited |
18 |
Open Access |
|
| Notes |
; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:166553 |
Serial |
6476 |
| Permanent link to this record |
| |
|
| |
| Author |
Thirumalraj, alamurugan; Palanisamy, S.; Chen, S.-M.; De Wael, K. |
| Title |
A graphene/gelatin composite material for the entrapment of hemoglobin for bioelectrochemical sensing applications |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
| Volume |
163 |
Issue |
7 |
Pages |
265-271 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
In the present work, a novel graphene (GN) and gelatin (GTN) composite was prepared and used as an immobilization matrix for hemoglobin (Hb). Compared with Hb immobilized on a bare, GN or GTN modified glassy carbon electrode (GCE), a stable and pair of well-defined quasi redox couple was observed at an Hb modified GN/GTN composite GCE at a formal potential of −0.306 V versus Ag|AgCl. The direct electrochemical behavior of Hb was greatly enhanced by the presence of both GTN and GN. A heterogeneous electron transfer rate constant (Ks) was calculated as 3.82 s−1 for Hb immobilized at GN/GTN modified GCE, which indicates the fast direct electron transfer of Hb toward the electrode surface. The biosensor shows a stable and wide linear response for H2O2 in the linear response range from 0.1 μM to 786.6 μM with an analytical sensitivity and limit of detection of 0.48 μAμM−1 cm−2 and 0.04 μM, respectively. The fabricated biosensor holds its high selectivity in the presence of potentially active interfering species and metal ions. The biosensor shows its satisfactory practical ability in the commercial contact lens solution and human serum samples. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000377412900047 |
Publication Date |
2016-04-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0013-4651 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.259 |
Times cited |
9 |
Open Access |
|
| Notes |
; This project was supported by the Ministry of Science and Technology (project no. NSC1012113M027001MY3), Taiwan (Republic of China). The authors express their sincere thanks to Prof. Bih-Show Lou, Chemistry Division, Center for General Education, Chang Gung University, Tao-Yuan, Taiwan for providing the human serum samples. ; |
Approved |
Most recent IF: 3.259 |
| Call Number |
UA @ admin @ c:irua:132627 |
Serial |
5635 |
| Permanent link to this record |
| |
|
| |
| Author |
Hamidi-Asl, E.; Daems, D.; De Wael, K.; Van Camp, G.; Nagels, L.J. |
| Title |
Concentration related response potentiometric titrations to study the interaction of small molecules with large biomolecules |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
86 |
Issue |
24 |
Pages |
12243-12249 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
In the present article, the utility of a special potentiometric titration approach for recognition and calculation of biomolecule/small molecule interactions is reported. This approach is fast, sensitive, reproducible and inexpensive in comparison to the other methods for the determination of the association constant values (Ka) and the interaction energies (ΔG). The potentiometric titration measurement is based on the use of a classical polymeric membrane indicator electrode in a solution of the small molecule ligand. The biomolecule is used as a titrant. The potential is measured versus a reference electrode and transformed to a concentration related signal over the entire concentration interval, also at low concentrations, where the mV (y-axis) versus logcanalyte (x-axis) potentiometric calibration curve is not linear. In the procedure, the Ka is calculated for the interaction of cocaine with a cocaine binding aptamer and with an anti-cocaine antibody. To study the selectivity and cross-reactivity, other oligonucleotides and aptamers are tested, as well as other small ligand molecules such as tetrakis (4-chlorophenyl)borate, metergoline, lidocaine, and bromhexine. The calculated Ka compared favorably to the value reported in the literature using SPR. The potentiometric titration approach called Concentration related Response Potentiometry, is used to study molecular interaction for 7 macromolecular target molecules and 4 small molecule ligands. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000346683900048 |
Publication Date |
2014-11-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.32 |
Times cited |
10 |
Open Access |
|
| Notes |
; Financial support for this work was provided by the University of Antwerp by granting L.J.N., K.D.W, G.V.C., and Ronny Blust a POC interdisciplinary research project. ; |
Approved |
Most recent IF: 6.32; 2014 IF: 5.636 |
| Call Number |
UA @ admin @ c:irua:120164 |
Serial |
5548 |
| Permanent link to this record |
| |
|
| |
| Author |
Vanmeert, F.; de Nolf, W.; De Meyer, S.; Dik, J.; Janssens, K. |
| Title |
Macroscopic X-ray powder diffraction scanning, a new method for highly selective chemical imaging of works of art : instrument optimization |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| Volume |
90 |
Issue |
11 |
Pages |
6436-6444 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
In the past decade macroscopic X-ray fluorescence imaging (MA-XRF) has become established as a method for the noninvasive investigation of flat painted surfaces, yielding large scale elemental maps. MA-XRF is limited by a lack of specificity, only allowing for indirect pigment identification based on the simultaneous presence of chemical elements. The high specificity of X-ray powder diffraction (XRPD) mapping is already being exploited at synchrotron facilities for investigations at the (sub)microscopic scale, but the technique has not yet been employed using lab sources. In this paper we present the development of a novel MA-XRPD/XRF instrument based on a laboratory X-ray source. Several combinations of X-ray sources and area detectors are evaluated in terms of their spatial and angular resolution and their sensitivity. The highly specific imaging capability of the combined MA-XRPD/XRF instrument is demonstrated on a 15th/16th century illuminated manuscript directly revealing the distribution of a large number of inorganic pigments, including the uncommon yellow pigment massicot (o-PbO). The case study illustrates the wealth of new mapping information that can be obtained in a noninvasive manner using the laboratory MA-XRPD/XRF instrument. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000434893200019 |
Publication Date |
2018-04-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.32 |
Times cited |
11 |
Open Access |
|
| Notes |
; The authors thank the persons involved at Incoatec GmbH, imXPAD SAS and Dectris Ltd. for loaning us some of their products over the past years. We acknowledge financial support from BELSPO (Brussels) S2-ART, the NWO (The Hague) Science4Arts “ReVisRembrandt” Project and GOA Project Solarpaint (University of Antwerp Research Council). Photo Copyright Geert Van der Snickt, 2008 for the photograph of the illuminated manuscript in the TOC graphic. ; |
Approved |
Most recent IF: 6.32 |
| Call Number |
UA @ admin @ c:irua:151993 |
Serial |
5701 |
| Permanent link to this record |
| |
|
| |
| Author |
Tarakina, N.V.; Nikulina, E.A.; Hadermann, J.; Kellerman, D.G.; Tyutunnik, A.P.; Berger, I.F.; Zubkov, V.G.; Van Tendeloo, G. |
| Title |
Crystal structure and magnetic properties of complex oxides Mg4-xNixO9, 0\leq x\leq4 |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
180 |
Issue |
11 |
Pages |
3180-3187 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In the Mg4−xNixNb2O9 (0x4) system two ranges of solid solution have been found. One of the solid solutions has a corundum-related structure type (space group ); the second one adopts the II-Ni4Nb2O9 structure type (space group Pbcn). The unit cell constants and atomic positions have been determined and refined using neutron powder diffraction data. Electron diffraction and high-resolution transmission electron microscopy (HRTEM) from MgNi3Nb2O9 crystals identify the presence of planar defects and the intergrowth of several (structurally related) phases. The magnetic susceptibility of Mg3NiNb2O9, measured in the temperature range T=2300 K, shows no indications of magnetic ordering at low temperatures, while for MgNi3Nb2O9 there is a magnetic ordering at temperatures below 45.5 K. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000260636200025 |
Publication Date |
2007-09-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
3 |
Open Access |
|
| Notes |
Belgium Science Policy |
Approved |
Most recent IF: 2.299; 2007 IF: 2.149 |
| Call Number |
UA @ lucian @ c:irua:72944 |
Serial |
559 |
| Permanent link to this record |
| |
|
| |
| Author |
Verbruggen, S.W.; Ribbens, S.; Tytgat, T.; Hauchecorne, B.; Smits, M.; Meynen, V.; Cool, P.; Martens, J.A.; Lenaerts, S. |
| Title |
The benefit of glass bead supports for efficient gas phase photocatalysis : case study of a commercial and a synthesised photocatalyst |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
| Volume |
174 |
Issue |
1 |
Pages |
318-325 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
In the field of photocatalytic air purification, the immobilisation of catalyst particles on support surfaces without loss of photon efficiency is an important challenge. Therefore, an immobilisation method involving a one-step suspension coating of pre-synthesised photocatalysts on glass beads was applied. The various benefits are exemplified in the gas phase photodegradation of ethylene. Coating of glass beads is easy, fast, cheap and offers a more efficient alternative to bulk catalyst pellets. Furthermore, this coating procedure allows to use porous, pre-synthesised catalysts to their full potential, as the surface area and morphology of the initial powder is barely altered after coating, in strong contrast to pelletising. With this technique it became possible to study the gas phase photocatalytic activity of commercial titanium dioxide, trititanate nanotubes and mixed phase anatase/trititanate nanotubes in a packed bed reactor towards the degradation of ethylene without changing the catalyst properties. Coating of glass beads with the photocatalyst revealed the superior activity of the as-prepared nanotubes, compared to TiO2 Aerolyst® 7710 in gaseous phase. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000296950300041 |
Publication Date |
2011-09-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.216 |
Times cited |
39 |
Open Access |
|
| Notes |
; The author wishes to acknowledge the Research Foundation of Flanders (FWO) for the financial support. Evonik is greatly thanked for supplying the TiO<INF>2</ INF> Aerolyst (R) 7710 pellets. ; |
Approved |
Most recent IF: 6.216; 2011 IF: 3.461 |
| Call Number |
UA @ admin @ c:irua:93364 |
Serial |
5929 |
| Permanent link to this record |
| |
|
| |
| Author |
Verbruggen, S.W.; Tytgat, T.; Van Passel, S.; Martens, J.A.; Lenaerts, S. |
| Title |
Cost-effectiveness analysis to assess commercial TiO2 photocatalysts for acetaldehyde degradation in air |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Chemicke zvesti |
Abbreviated Journal |
Chem Pap |
| Volume |
68 |
Issue |
9 |
Pages |
1273-1278 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
In the commercialisation of photocatalytic air purifiers, the performance as well as the cost of the catalytic material plays an important role. Where most comparative studies only regard the photocatalytic activity as a decisive parameter, in this study both activity and cost are taken into account. Using a cost-effectiveness analysis, six different commercially available TiO2-based catalysts are evaluated in terms of their activities in photocatalytic degradation of acetaldehyde as a model reaction for indoor air purification. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000336443400015 |
Publication Date |
2014-02-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0366-6352 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.258 |
Times cited |
10 |
Open Access |
|
| Notes |
; S. W. V. wishes to thank the Research Foundation Flanders (FWO) for the financial support received. The authors are grateful to the University of Antwerp for supporting and funding this research. Evonik is sincerely thanked for providing catalyst samples for our experiments free of charge. All companies are thanked for providing specific pricing data. ; |
Approved |
Most recent IF: 1.258; 2014 IF: 1.468 |
| Call Number |
UA @ admin @ c:irua:117297 |
Serial |
6174 |
| Permanent link to this record |
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| |
| Author |
Kirsanova, M.A.; De Sloovere, D.; Karakulina, O.M.; Hadermann, J.; Van Bael, M.K.; Hardy, A.; Abakumov, A.M. |
| Title |
Toward unlocking the Mn3+/Mn2+ redox pair in alluaudite-type Na2+2zMn2-z(SO4)3-x(SeO4)x cathodes for sodium-ion batteries |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
277 |
Issue |
277 |
Pages |
804-810 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In polyanion cathodes, the inductive effect alters the potential of a M(n+1)+/Mn+ redox couple (M – transition metal) according to the electronegativity of the X cation in the polyanion groups (XO4m+). To manipulate the operating potential, we synthesized a series of mixed sulfate-selenate alluaudites, with structure formulas Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) and Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57). Their crystal structure was determined from powder X-ray diffraction data, revealing that the Mn-based alluaudites form solid solutions with the same crystal structure for x = 0.75; 1.125 and 1.5. Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57) is isostructural to the Mn-based alluaudites. Although the Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) compound with the highest selenium content demonstrates a reversible discharge capacity of 60 mAh g(-1), only a small part of this electrochemical activity can be ascribed to the Mn3+/Mn2+ redox couple. The redox potential of the Mn3+/Mn2+ pair in Na2+2zMn2-z(SO4)(3-)x(SeO4)(x) decreases with increasing values of x, in agreement with the lower electronegativity of Se compared to that of S. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000481726300103 |
Publication Date |
2019-07-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.299 |
Times cited |
|
Open Access |
|
| Notes |
; The authors thank the Russian Foundation for Basic Research for financial support (grant 17-03-00370), in addition to Research Foundation-Flanders (project No G040116). ; |
Approved |
Most recent IF: 2.299 |
| Call Number |
UA @ admin @ c:irua:162852 |
Serial |
5401 |
| Permanent link to this record |
| |
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| |
| Author |
De Schouwer, F.; Claes, L.; Claes, N.; Bals, S.; Degrève, J.; De Vos, D.E. |
| Title |
Pd-catalyzed decarboxylation of glutamic acid and pyroglutamic acid to bio-based 2-pyrrolidone |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Green chemistry : cutting-edge research for a greener sustainable future |
Abbreviated Journal |
Green Chem |
| Volume |
17 |
Issue |
17 |
Pages |
2263-2270 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In order to recycle nitrogen from nitrogen-rich waste streams, particularly protein waste, we studied the decarboxylation of pyroglutamic acid and glutamic acid in a one-pot reaction to bio-based 2-pyrrolidone. After the screening of a wide range of supported Pd and Pt catalysts, 5 wt% Pd/Al2O3 displayed the highest yield (70%) and selectivity (81%) for the decarboxylation of pyroglutamic acid in water at 250 °C and under an inert atmosphere. Side products originate from consecutive reactions of 2-pyrrolidone; different reaction pathways are proposed to explain the presence of degradation products like propionic acid, γ-hydroxybutyric acid, γ-butyrolactone and methylamine. An extensive study of the reaction parameters was performed to check their influence on selectivity and conversion. This heterogeneous catalytic system was successfully extended to the conversion of glutamic acid. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
London |
Editor |
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| Language |
|
Wos |
000352724200027 |
Publication Date |
2015-02-17 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9262;1463-9270; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.125 |
Times cited |
47 |
Open Access |
OpenAccess |
| Notes |
335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 9.125; 2015 IF: 8.020 |
| Call Number |
c:irua:125378 |
Serial |
2564 |
| Permanent link to this record |
| |
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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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| 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 |
| Permanent link to this record |
