|
Records |
Links |
|
Author |
Gerrits, N.; Jackson, B.; Bogaerts, A. |
|
|
Title |
Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces |
Type |
A1 Journal Article |
|
Year |
2024 |
Publication |
The Journal of Physical Chemistry Letters |
Abbreviated Journal |
J. Phys. Chem. Lett. |
|
|
Volume |
15 |
Issue |
9 |
Pages |
2566-2572 |
|
|
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
|
Abstract |
Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
001177959900001 |
Publication Date |
2024-03-07 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
5.7 |
Times cited |
|
Open Access |
|
|
|
Notes |
Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. |
Approved |
Most recent IF: 5.7; 2024 IF: 9.353 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:204818 |
Serial |
9114 |
|
Permanent link to this record |
|
|
|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
|
Title |
Accurate ab initio quartic force fields and thermochemistry of FNO and CINO |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
The journal of physical chemistry |
Abbreviated Journal |
|
|
|
Volume |
98 |
Issue |
44 |
Pages |
11394-11400 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
A1994PP89400022 |
Publication Date |
2005-03-15 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3654;1541-5740; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
21 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:12310 |
Serial |
44 |
|
Permanent link to this record |
|
|
|
|
Author |
Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. |
|
|
Title |
Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
31 |
Issue |
15 |
Pages |
5900-5908 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Solar energy plays an important role in solving serious environmental
problems and meeting the high energy demand. However, the lack of suitable
materials hinders further progress of this technology. Here, we present the largest
inorganic solar cell material search till date using density functional theory (DFT) and
machine-learning approaches. We calculated the spectroscopic limited maximum
efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097
nonmetallic materials and identified 1997 candidates with an SLME higher than 10%,
including 934 candidates with a suitable convex-hull stability and an effective carrier
mass. Screening for two-dimensional-layered cases, we found 58 potential materials
and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar
cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www.
ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000480826900060 |
Publication Date |
2019-08-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0897-4756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.466 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 9.466 |
|
|
Call Number |
EMAT @ emat @c:irua:161814 |
Serial |
5291 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Dyck, P.M.; Van Grieken, R.E. |
|
|
Title |
Absorption correction via scattered radiation in energy-dispersive X-ray fluorescence analysis for samples of variable composition and thickness |
Type |
A1 Journal article |
|
Year |
1980 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
52 |
Issue |
12 |
Pages |
1859-1864 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
A1980KJ65700021 |
Publication Date |
2005-03-08 |
|
|
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 |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116516 |
Serial |
7410 |
|
Permanent link to this record |
|
|
|
|
Author |
Markowicz, A.A.; Storms, H.M.; Van Grieken, R.E. |
|
|
Title |
Absorption correction in electron probe x-ray microanalysis of thin samples |
Type |
A1 Journal article |
|
Year |
1986 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
58 |
Issue |
7 |
Pages |
1282-1285 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
A1986C594100007 |
Publication Date |
2005-03-08 |
|
|
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 |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116524 |
Serial |
7409 |
|
Permanent link to this record |
|
|
|
|
Author |
Adams, F.C.; Van Grieken, R.E. |
|
|
Title |
Absorption correction for X-ray-fluorescence analysis of aerosol loaded filters |
Type |
A1 Journal article |
|
Year |
1975 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
47 |
Issue |
11 |
Pages |
1767-1773 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
A1975AN45700013 |
Publication Date |
2005-03-08 |
|
|
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 |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:113639 |
Serial |
7408 |
|
Permanent link to this record |
|
|
|
|
Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
|
|
Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
154 |
Issue |
11 |
Pages |
114503 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000629831900001 |
Publication Date |
2021-03-17 |
|
|
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 |
13 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 2.965 |
|
|
Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
|
Permanent link to this record |
|
|
|
|
Author |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
|
Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
|
|
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 |
1.897 |
Times cited |
28 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
|
Permanent link to this record |
|
|
|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
|
Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
94 |
Issue |
|
Pages |
3753-3761 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
|
|
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 |
2.952 |
Times cited |
62 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
|
Permanent link to this record |
|
|
|
|
Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
|
|
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
A1994PE00500008 |
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 |
1.897 |
Times cited |
46 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
|
Permanent link to this record |
|
|
|
|
Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
|
|
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
222 |
Issue |
|
Pages |
517-523 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
A1994NN02600016 |
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 |
1.897 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
|
Permanent link to this record |
|
|
|
|
Author |
Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. |
|
|
Title |
Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
International Journal Of Quantum Chemistry |
Abbreviated Journal |
Int J Quantum Chem |
|
|
Volume |
105 |
Issue |
3 |
Pages |
292-299 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000232232300009 |
Publication Date |
2005-07-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-7608;1097-461X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.92 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.92; 2005 IF: 1.192 |
|
|
Call Number |
UA @ lucian @ c:irua:54919 |
Serial |
30 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. |
|
|
Title |
A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
|
|
Volume |
45 |
Issue |
18 |
Pages |
8291-8296 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers). |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000642436200001 |
Publication Date |
2021-03-10 |
|
|
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:178300 |
Serial |
6964 |
|
Permanent link to this record |
|
|
|
|
Author |
Ramezanipour, F.; Greedan, J.E.; Siewenie, J.; Donaberger, R.L.; Turner, S.; Botton, G.A. |
|
|
Title |
A vacancy-disordered, oxygen-deficient perovskite with long-range magnetic ordering : local and average structures and magnetic properties of Sr2Fe1.5Cr0.5O5 |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
|
|
Volume |
51 |
Issue |
4 |
Pages |
2638-2644 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The local and average crystal structures and magnetic properties of the oxygen-deficient perovskite Sr2Fe1.5Cr0.5O5+y were studied using powder X-ray and neutron diffraction, neutron-pair distribution function analysis, and electron energy-loss spectroscopy. This material crystallizes in the cubic Pm3̅m space group, with a = 3.94491(14) Å. The oxygen vacancies are distributed randomly throughout the perovskite-type structure, and the average coordination number of the Fe(Cr) sites is 5. Refinement of the neutron diffraction data indicates y 0.05. This is in discordance with an earlier report on a material with the same nominal composition and cell constant. Electron energy-loss Cr L2,3-edge spectroscopy shows that Cr3+ is present, which is also contrary to previous speculation. Neutron-pair distribution function studies show that a brownmillerite-like model involving ordered vacancies and alternating octahedral and tetrahedral coordination at the metal sites, gives a better description of the local structure out to 5 Å. A remarkable phenomenon determined by neutron diffraction in Sr2Fe1.5Cr0.5O5 is the occurrence of a long-range G-type antiferromagnetic ordering with Tc ≈ 565 K because cubic oxygen-deficient perovskites with B-site disorder usually do not undergo transitions to magnetically ordered states. The observation of long-range antiferromagnetic order and the Tc value are in accordance with previous Mössbauer spectroscopic studies. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
|
|
|
Language |
|
Wos |
000300466300079 |
Publication Date |
2012-01-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.857 |
Times cited |
12 |
Open Access |
|
|
|
Notes |
Fwo |
Approved |
Most recent IF: 4.857; 2012 IF: 4.593 |
|
|
Call Number |
UA @ lucian @ c:irua:95039 |
Serial |
3828 |
|
Permanent link to this record |
|
|
|
|
Author |
Smolders, S.; Willhammar, T.; Krajnc, A.; Şentosun, K.; Wharmby, M.T.; Lomachenko, K.A.; Bals, S.; Mali, G.; Roeffaers, M.B.J.; De Vos, D.E.; Bueken, B. |
|
|
Title |
A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
|
|
Volume |
58 |
Issue |
58 |
Pages |
9160-9165 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000476691200034 |
Publication Date |
2019-05-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
11.994 |
Times cited |
97 |
Open Access |
Not_Open_Access |
|
|
Notes |
; S.S., B.B., and D.E.D.V. gratefully acknowledge the FWO for funding (Aspirant grant, postdoctoral grant, project funding). T.W. acknowledges a grant from the Swedish research council (VR, 2014-06948). He acknowledges financial support from the Knut and Alice Wallenberg Foundation through the project grant 3DEM-NATUR (no. 2012.0112) as well as for purchasing the TEMs. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding No. P1-0021 and project No. N1-0079). We thank beamline I15-1 (XPDF), Diamond Light Source, for collection of X-ray total scattering data as part of the in-house research program (M.T.W.). A. Venier and O. Mathon are kindly acknowledged for the help during the XAS experiment at BM23 beamline of ESRF. We thank C. Lamberti and L. Braglia for providing the reference EXAFS spectrum of anatase. ; |
Approved |
Most recent IF: 11.994 |
|
|
Call Number |
UA @ admin @ c:irua:161932 |
Serial |
5382 |
|
Permanent link to this record |
|
|
|
|
Author |
Mlinar, V.; Peeters, F.M. |
|
|
Title |
A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
17 |
Issue |
35 |
Pages |
3687-3695 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000249080100013 |
Publication Date |
2007-07-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:66124 |
Serial |
3653 |
|
Permanent link to this record |
|
|
|
|
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. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. |
|
|
Title |
A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
74 |
Issue |
1 |
Pages |
45-50 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000311062500009 |
Publication Date |
2012-08-10 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
Fwo; Bof-Nio |
Approved |
Most recent IF: 2.059; 2013 IF: 1.594 |
|
|
Call Number |
UA @ lucian @ c:irua:101782 |
Serial |
3004 |
|
Permanent link to this record |
|
|
|
|
Author |
Quintana, M.; Grzelczak, M.; Spyrou, K.; Calvaresi, M.; Bals, S.; Kooi, B.; Van Tendeloo, G.; Rudolf, P.; Zerbetto, F.; Prato, M. |
|
|
Title |
A simple road for the transformation of few-layer graphene into MWNTs |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
|
Volume |
134 |
Issue |
32 |
Pages |
13310-13315 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
We report the direct formation of multiwalled carbon nanotubes (MWNT) by ultrasonication of graphite in dimethylformamide (DMF) upon addition of ferrocene aldehyde (Fc-CHO). The tubular structures appear exclusively at the edges of graphene layers and contain Fe clusters. Pc in conjunction with benzyl aldehyde, or other Fc derivatives, does not induce formation of NT. Higher amounts of Fc-CHO added to the dispersion do not increase significantly MWNT formation. Increasing the temperature reduces the amount of formation of MWNTs and shows the key role of ultrasound-induced cavitation energy. It is concluded that Fc-CHO first reduces the concentration of radical reactive species that slice graphene into small moieties, localizes itself at the edges of graphene, templates the rolling up of a sheet to form a nanoscroll, where it remains trapped, and finally accepts and donates unpaired electron to the graphene edges and converts the less stable scroll into a MWNT. This new methodology matches the long held notion that CNTs are rolled up graphene layers. The proposed mechanism is general and will lead to control the production of carbon nanostructures by simple ultrasonication treatments. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000307487200034 |
Publication Date |
2012-05-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.858 |
Times cited |
56 |
Open Access |
|
|
|
Notes |
This work was supported by the University of Trieste, the Italian Ministry of Education MIUR (cofin Prot. 20085M27SS), the European Union through the ERC grant No. 246791 – COUNTATOMS, the grant agreement for an Integrated Infrastructure Initiative N. 262348 ESMI, and the “Graphene-based electronics” research program of the Foundation for Fundamental Research on Matter (FOM). |
Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
|
|
Call Number |
UA @ lucian @ c:irua:101109 |
Serial |
3003 |
|
Permanent link to this record |
|
|
|
|
Author |
Worobiec, A.; Samek, L.; Karaszkiewicz, P.; Kontozova-Deutsch, V.; Stefaniak, E.A.; van Meel, K.; Krata, A.; Bencs, L.; Van Grieken, R. |
|
|
Title |
A seasonal study of atmospheric conditions influenced by the intensive tourist flow in the Royal Museum of Wawel Castle in Cracow, Poland |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Microchemical journal |
Abbreviated Journal |
|
|
|
Volume |
90 |
Issue |
2 |
Pages |
99-106 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
|
|
Abstract |
Increasingmass tourismcan generate importantmicroclimatic perturbations and also elevate indoor pollution by the transport of fine particulatematter. The purpose of this researchwas to study the indoor air conditions in the RoyalMuseum ofWawel Castle in Cracow, Poland, displaying amongst other valuable works of art also a unique collection of Flemish tapestries. The investigation involved in the determination of transport and deposition of particulate matter brought in by visitors. The microclimate inside the exhibition rooms was also monitored. Samples of suspended particulateswere collected inside and outside themuseuminwinterand summer2006.On days with intensive tourist visits the concentration of total suspended particulates was significantly higher (i.e., 130 µg/m3 inwinter and 49 µg/m3 in summer) than on those days without tourists (i.e., 73 µg/m3 and 22 µg/m3 in winter and summer, respectively). The concentrations of all investigated elementswere also considerably higher during the tourist flow. This was especially valid for soil dust associated elements (Si, K, Ca, Al, and Ti), with considerably higher levels in summer than winter. This could be linked with much more frequent tourist activity in the summer period. Also, the concentration of Clwasmuch higher inwinter than summer, due to the use of deicing salts on the roads and pavements. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000261084200003 |
Publication Date |
2008-04-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:70988 |
Serial |
8500 |
|
Permanent link to this record |
|
|
|
|
Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
|
|
Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000334602900052 |
Publication Date |
2014-03-21 |
|
|
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 |
10 |
Open Access |
|
|
|
Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
|
|
Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
|
Permanent link to this record |
|
|
|
|
Author |
Paria Sena, R.; Babaryk, A.A.; Khainakov, S.; Garcia-Granda, S.; Slobodyanik, N.S.; Van Tendeloo, G.; Abakumov, A.M.; Hadermann, J. |
|
|
Title |
A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)36.3O94 with advanced transmission electron microscopy and neutron diffraction |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
Dalton T |
|
|
Volume |
45 |
Issue |
45 |
Pages |
973-979 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The crystal structure of the K6.4Nb28.2Ta8.1O94 pseudo-tetragonal tungsten bronze-type oxide was determined using a combination of X-ray powder diffraction, neutron diffraction and transmission electron microscopy techniques, including electron diffraction, high angle annular dark field scanning transmission electron microscopy (HAADF-STEM), annular bright field STEM (ABF-STEM) and energy-dispersive X-ray compositional mapping (STEM-EDX). The compound crystallizes in the space group Pbam with unit cell parameters a = 37.468(9) A, b = 12.493(3) A, c = 3.95333(15) A. The structure consists of corner sharing (Nb,Ta)O6 octahedra forming trigonal, tetragonal and pentagonal tunnels. All tetragonal tunnels are occupied by K(+) ions, while 1/3 of the pentagonal tunnels are preferentially occupied by Nb(5+)/Ta(5+) and 2/3 are occupied by K(+) in a regular pattern. A fractional substitution of K(+) in the pentagonal tunnels by Nb(5+)/Ta(5+) is suggested by the analysis of the HAADF-STEM images. In contrast to similar structures, such as K2Nb8O21, also parts of the trigonal tunnels are fractionally occupied by K(+) cations. |
|
|
Address |
Electron Microscopy for Materials Research (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium. joke.hadermann@uantwerpen.be babaryk@univ.kiev.ua |
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
English |
Wos |
000367614700018 |
Publication Date |
2015-11-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1477-9226 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.029 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
We thank Dr E. Suard and Dr O. Fabello for assistance in collecting the neutron diffraction data. R.P.S. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Grant No. 246791-COUNTATOMS. The titan microscope was partly funded by the Hercules fund from the Flemish Government. The authors acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative. Reference No. 312483-ESTEEM2. AAB acknowledges the JSPDS ICDD Grant-in-Aid program (12-02).; esteem2jra1; esteem2jra2 |
Approved |
Most recent IF: 4.029 |
|
|
Call Number |
c:irua:130408 c:irua:130408 |
Serial |
3998 |
|
Permanent link to this record |
|
|
|
|
Author |
Rodríguez-Fernández, D.; Altantzis, T.; Heidari, H.; Bals, S.; Liz-Marzan, L.M. |
|
|
Title |
A protecting group approach toward synthesis of Au-silica Janus nanostars |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
|
|
Volume |
50 |
Issue |
1 |
Pages |
79-81 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The concept of protecting groups, widely used in organic chemistry, has been applied for the synthesis of Au-silica Janus stars, in which gold branches protrude from one half of Au-silica Janus spheres. This configuration opens up new possibilities to apply the plasmonic properties of gold nanostars, as well as a variety of chemical functionalizations on the silica component. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000327606000017 |
Publication Date |
2013-10-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.319 |
Times cited |
26 |
Open Access |
OpenAccess |
|
|
Notes |
262348 Esmi; 335078 Colouratom; 267867 Plasmaquo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 6.319; 2014 IF: 6.834 |
|
|
Call Number |
UA @ lucian @ c:irua:112774 |
Serial |
2732 |
|
Permanent link to this record |
|
|
|
|
Author |
Li, M.R.; Adem, U.; McMitchell, S.R.C.; Xu, Z.; Thomas, C.I.; Warren, J.E.; Giap, D.V.; Niu, H.; Wan, X.; Palgrave, R.G.; Schiffmann, F.; Cora, F.; Slater, B.; Burnett, T.L.; Cain, M.G.; Abakumov, A.M.; Van Tendeloo, G.; Thomas, M.F.; Rosseinsky, M.J.; Claridge, J.B.; |
|
|
Title |
A polar corundum oxide displaying weak ferromagnetism at room temperature |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
|
Volume |
134 |
Issue |
8 |
Pages |
3737-3747 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal, but retaining magnetic order above room temperature remains a difficult target. Iron oxides in the +3 oxidation state have high magnetic ordering temperatures due to the size of the coupled moments. Here we prepare and characterize ScFeO3 (SFO), which under pressure and in strain-stabilized thin films adopts a polar variant of the corundum structure, one of the archetypal binary oxide structures. Polar corundum ScFeO3 has a weak ferromagnetic ground state below 356 K-this is in contrast to the purely antiferromagnetic ground state adopted by the well-studied ferroelectric BiFeO3. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000301161600027 |
Publication Date |
2012-01-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.858 |
Times cited |
48 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
|
|
Call Number |
UA @ lucian @ c:irua:97200 |
Serial |
2658 |
|
Permanent link to this record |
|
|
|
|
Author |
Uytdenhouwen, Y.; Van Alphen, S.; Michielsen, I.; Meynen, V.; Cool, P.; Bogaerts, A. |
|
|
Title |
A packed-bed DBD micro plasma reactor for CO 2 dissociation: Does size matter? |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
|
|
Volume |
348 |
Issue |
|
Pages |
557-568 |
|
|
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
DBD plasma reactors are of great interest for environmental and energy applications, such as CO2 conversion, but they suffer from limited conversion and especially energy efficiency. The introduction of packing materials has been a popular subject of investigation in order to increase the reactor performance. Reducing the discharge gap of the reactor below one millimetre can enhance the plasma performance as well. In this work, we combine both effects and use a packed-bed DBD micro plasma reactor to investigate the influence of gap size reduction, in combination with a packing material, on the conversion and efficiency of CO2 dissociation. Packing materials used in this work were SiO2, ZrO2, and Al2O3 spheres as well as glass wool. The results are compared to a regular size reactor as a benchmark. Reducing the discharge gap can greatly increase the CO2 conversion, although at a lower energy efficiency. Adding a packing material further increases the conversion when keeping a constant residence time, but is greatly dependent on the material composition, gap and sphere size used. Maximum conversions of 50–55% are obtained for very long residence times (30 s and higher) in an empty reactor or with certain packing material combinations, suggesting a balance in CO2 dissociation and recombination reactions. The maximum energy efficiency achieved is 4.3%, but this is for the regular sized reactor at a short residence time (7.5 s). Electrical characterization is performed to reveal some trends in the electrical behaviour of the plasma upon reduction of the discharge gap and addition of a packing material. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000434467000055 |
Publication Date |
2018-05-03 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
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 |
22 |
Open Access |
Not_Open_Access: Available from 03.05.2020
|
|
|
Notes |
We acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N) and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. |
Approved |
Most recent IF: 6.216 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:151238 |
Serial |
4956 |
|
Permanent link to this record |
|
|
|
|
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. |
|
|
Address |
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Jammaer, J.; Aprile, C.; Verbruggen, S.W.; Lenaerts, S.; Pescarmona, P.P.; Martens, J.A. |
|
|
Title |
A non-aqueous synthesis of TiO2SiO2 composites in supercritical CO2 for the photodegradation of pollutants |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
|
Volume |
4 |
Issue |
10 |
Pages |
1457-1463 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
|
Abstract |
Titania/silica composites with different Ti/Si ratios are synthesized via a nonconventional synthesis route. The synthesis involves non-aqueous reaction of metal alkoxides and formic acid at 75 °C in supercritical carbon dioxide. The as-prepared composite materials contain nanometer-sized anatase crystallites and amorphous silica. Large specific surface areas are obtained. The composites are evaluated in the photocatalytic degradation of phenol in aqueous medium, and in the elimination of acetaldehyde from air. The highest photocatalytic activity in both processes is achieved with a composite containing 40 wt % TiO2. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000296497400010 |
Publication Date |
2011-05-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.226 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
; The authors acknowledge sponsorship from CECAT and Methusalem (long-term financing of the Flemish government). We thank Dr. E. Gobechiya for assistance with XRD measurements and A. Lemaire for assistance with mercury porosimetry measurements. ; |
Approved |
Most recent IF: 7.226; 2011 IF: 6.827 |
|
|
Call Number |
UA @ admin @ c:irua:93363 |
Serial |
5973 |
|
Permanent link to this record |
|
|
|
|
Author |
Khasanova, N.R.; Van Tendeloo, G.; Lebedev, O.I.; Amelinckx, S.; Grippa, A.Y.; Abakumov, A.M.; Istomin, S.Y.; D'yachenko, O.G.; Antipov, E.V. |
|
|
Title |
A new structure type of the ternary sulfide Eu1.3Nb1.9S5 |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
|
|
Volume |
164 |
Issue |
2 |
Pages |
345-353 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000174848000020 |
Publication Date |
2002-10-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
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 |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.299; 2002 IF: 1.671 |
|
|
Call Number |
UA @ lucian @ c:irua:54714 |
Serial |
2334 |
|
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 |
Caignaert, V.; Abakumov, A.M.; Pelloquin, D.; Pralong, V.; Maignan, A.; Van Tendeloo, G.; Raveau, B. |
|
|
Title |
A new mixed-valence ferrite with a cubic structure, YBaFe4O7: spin-glass-like behavior |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
21 |
Issue |
6 |
Pages |
1116-1122 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
A new mixed-valence ferrite, YBaFe4O7, has been synthesized. Its unique cubic structure, with a = 8.9595(2) Å, is closely related to that of the hexagonal 114 oxides YBaCo4O7 and CaBaFe4O7. It consists of corner-sharing FeO4 tetrahedra, forming triangular and kagome layers parallel to (111)C. In fact, the YBaFe4O7 and CaBaFe4O7 structures can be described as two different ccc and chch close packings of [BaO3]∞ and [O4]∞ layers, respectively, whose tetrahedral cavities are occupied by Fe2+/Fe3+ cations. The local structure of YBaFe4O7 is characterized by a large amount of stacking faults originating from the presence of hexagonal layers in the ccc cubic close-packed YBaFe4O7 structure. In this way, they belong to the large family of spinels and hexagonal ferrites studied for their magnetic properties. Differently from all the ferrites and especially from CaBaFe4O7, which are ferrimagnetic, YBaFe4O7 is an insulating spin glass with Tg = 50 K. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000264310900019 |
Publication Date |
2009-02-25 |
|
|
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 |
39 |
Open Access |
|
|
|
Notes |
Esteem 026019 |
Approved |
Most recent IF: 9.466; 2009 IF: 5.368 |
|
|
Call Number |
UA @ lucian @ c:irua:76432 |
Serial |
2325 |
|
Permanent link to this record |