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Records |
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Author |
Kazakov, S.M.; Abakumov, A.M.; Perz-Mato, J.M.; Ovchinnikov, A.V.; Roslova, M.V.; Boltalin, A.I.; Morozov, I.V.; Antipov, E.V.; Van Tendeloo, G. |
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Title |
Uniform patterns of Fe-vacancy ordering in the Kx(Fe,Co)2-ySe2 superconductors |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
23 |
Issue |
19 |
Pages |
4311-4316 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The Fe-vacancy ordering patterns in the superconducting KxFe2ySe2 and nonsuperconducting Kx(Fe,Co)2ySe2 samples have been investigated by electron diffraction and high angle annular dark field scanning transmission electron microscopy. The Fe-vacancy ordering occurs in the ab plane of the parent ThCr2Si2-type structure, demonstrating two types of patterns. Superstructure I retains the tetragonal symmetry and can be described with the aI = bI = as√5 (as is the unit cell parameter of the parent ThCr2Si2-type structure) supercell and I4/m space group. Superstructure II reduces the symmetry to orthorhombic with the aII = as√2, bII = 2as√2 supercell and the Ibam space group. This type of superstructure is observed for the first time in KxFe2ySe2. The Fe-vacancy ordering is inhomogeneous: the disordered areas interleave with the superstructures I and II in the same crystallite. The observed superstructures represent the compositionally dependent uniform ordering patterns of two species (the Fe atoms and vacancies) on a square lattice. More complex uniform ordered configurations, including compositional stripes, can be predicted for different chemical compositions of the KxFe2ySe2 (0 < y < 0.5) solid solutions. |
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Corporate Author |
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Thesis |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000295487800005 |
Publication Date |
2011-09-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.466; 2011 IF: 7.286 |
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Call Number |
UA @ lucian @ c:irua:92805 |
Serial |
3810 |
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Permanent link to this record |
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Author |
Yan, L.; Niu, H.; Bridges, C.A.; Marshall, P.A.; Hadermann, J.; Van Tendeloo, G.; Chalker, P.R.; Rosseinsky, M.J. |
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Title |
Unit-cell-level assembly of metastable transition-metal oxides by pulsed-laser deposition |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
46 |
Issue |
24 |
Pages |
4539-4542 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000247500600026 |
Publication Date |
2007-05-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1433-7851;1521-3773; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
Most recent IF: 11.994; 2007 IF: 10.031 |
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Call Number |
UA @ lucian @ c:irua:65593 |
Serial |
3812 |
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Permanent link to this record |
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Author |
Philippaerts, A.; Paulussen, S.; Breesch, A.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Sels, B.; Jacobs, P. |
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Title |
Unprecedented shape selectivity in hydrogenation of triacylglycerol molecules with Pt/ZSM-5 zeolite |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
50 |
Issue |
17 |
Pages |
3947-3949 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Well tuned: ZSM-5 with platinum nanoparticles preferably hydrogenates trans fatty acids over cis isomers in model triacylglycerols for geometric reasons. The central fatty acid chain reacts faster, pointing to pore mouth adsorption in a tuning fork conformation (see picture). This conformation induces stepwise hydrogenation, resulting in fast removal of the unstable central triene, while formation of saturated chains is limited. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000289514100025 |
Publication Date |
2011-03-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1433-7851; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
31 |
Open Access |
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Notes |
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Approved |
Most recent IF: 11.994; 2011 IF: 13.455 |
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Call Number |
UA @ lucian @ c:irua:88381 |
Serial |
3814 |
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Permanent link to this record |
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Author |
Ramezanipour, F.; Greedan, J.E.; Siewenie, J.; Donaberger, R.L.; Turner, S.; Botton, G.A. |
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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 |
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Year |
2012 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
51 |
Issue |
4 |
Pages |
2638-2644 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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. |
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Corporate Author |
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Place of Publication |
Easton, Pa |
Editor |
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Language |
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Wos |
000300466300079 |
Publication Date |
2012-01-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669;1520-510X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
12 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 4.857; 2012 IF: 4.593 |
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Call Number |
UA @ lucian @ c:irua:95039 |
Serial |
3828 |
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Permanent link to this record |
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Author |
Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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Title |
Vacancy formation and oxidation characteristics of single layer TiS3 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
10709-10715 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules. |
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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 |
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Language |
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Wos |
000354912200063 |
Publication Date |
2015-04-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
51 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:126410 |
Serial |
3829 |
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Permanent link to this record |
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Author |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
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Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
121 |
Issue |
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Pages |
321 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000222112100035 |
Publication Date |
2004-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
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Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
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Permanent link to this record |
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Author |
Simon, Q.; Barreca, D.; Gasparotto, A.; Maccato, C.; Montini, T.; Gombac, V.; Fornasiero, P.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G. |
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Title |
Vertically oriented CuO/ZnO nanorod arrays : from plasma-assisted synthesis to photocatalytic H2 production |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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Volume |
22 |
Issue |
23 |
Pages |
11739-11747 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
1D CuO/ZnO nanocomposites were grown on Si(100) substrates by means of an original two-step synthetic strategy. ZnO nanorod (NR) arrays were initially deposited by plasma enhanced-chemical vapor deposition (PE-CVD) from an ArO2 atmosphere. Subsequently, tailored amounts of CuO were dispersed over zinc oxide matrices by radio frequency (RF)-sputtering of Cu from Ar plasmas, followed by thermal treatment in air. A thorough characterization of the obtained systems was carried out by X-ray photoelectron and X-ray excited-Auger electron spectroscopies (XPS and XE-AES), glancing incidence X-ray diffraction (GIXRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDXS), atomic force microscopy (AFM), transmission electron microscopy (TEM), electron diffraction (ED) and energy filtered-TEM (EF-TEM). Pure and highly oriented CuO/ZnO NR arrays, free from ternary ZnCuO phases and characterized by a copper(II) oxide content controllable as a function of the adopted RF-power, were successfully obtained. Interestingly, the structural relationships between the two oxides at the CuO/ZnO interface were found to depend on the overall CuO loading. The obtained nanocomposites displayed promising photocatalytic performances in H2 production by reforming of ethanolwater solutions under simulated solar illumination, paving the way to the sustainable conversion of solar light into chemical energy. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000304351400046 |
Publication Date |
2012-04-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-9428;1364-5501; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
74 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:98382 |
Serial |
3840 |
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Permanent link to this record |
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Author |
Chizhov, A.S.; Rumyantseva, M.N.; Vasiliev, R.B.; Filatova, D.G.; Drozdov, K.A.; Krylov, I.V.; Abakumov, A.M.; Gaskov, A.M. |
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Title |
Visible light activated room temperature gas sensors based on nanocrystalline ZnO sensitized with CdSe quantum dots |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
205 |
Issue |
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Pages |
305-312 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
This work reports the study of photoconductivity and visible light activated room temperature gas sensors properties of nanocrystalline ZnO thick films sensitized with colloidal CdSe quantum dots (QDs). Nanocrystalline zinc oxide (ZnO) was synthesized by the precipitation method. Colloidal CdSe quantum dots were obtained by high temperature colloidal synthesis. Sensitization was effectuated by three different procedures including direct adsorption of CdSe QDs stabilized with oleic acid on ZnO surface, anchoring to the ZnO surface through a bifunctional molecule of mercaptopropionic acid (MPA), and coating of CdSe QDs with a monolayer of MPA with subsequent adsorption on ZnO surface. Sensor measurements demonstrated that obtained QD CdSe/ZnO nanocomposites can be used for NO2 detection under visible (green) light illumination at room temperature without any thermal heating. (C) 2014 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000343117600041 |
Publication Date |
2014-09-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
36 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.401; 2014 IF: 4.097 |
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Call Number |
UA @ lucian @ c:irua:121107 |
Serial |
3848 |
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Permanent link to this record |
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Author |
Yang, X.-Y.; Tian, G.; Chen, L.-H.; Li, Y.; Rooke, J.C.; Wei, Y.-X.; Liu, Z.-M.; Deng, Z.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Well-organized zeolite nanocrystal aggregates with interconnected hierarchically micro-meso-macropore systems showing enhanced catalytic performance |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
17 |
Issue |
52 |
Pages |
14987-14995 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Preparation and characterization of well-organized zeolitic nanocrystal aggregates with an interconnected hierarchically micromesomacro porous system are described. Amorphous nanoparticles in bimodal aluminosilicates were directly transformed into highly crystalline nanosized zeolites, as well as acting as scaffold template. All pores on three length scales incorporated in one solid body are interconnected with each other. These zeolitic nanocrystal aggregates with hierarchically micromesomacroporous structure were thoroughly characterized. TEM images and 29Si NMR spectra showed that the amorphous phase of the initial material had been completely replaced by nanocrystals to give a micromesomacroporous crystalline zeolitic structure. Catalytic testing demonstrated their superiority due to the highly active sites and the presence of interconnected micromesomacroporosity in the cracking of bulky 1,3,5-triisopropylbenzene (TIPB) compared to traditional zeolite catalysts. This synthesis strategy was extended to prepare various zeolitic nanocrystal aggregates (ZSM-5, Beta, TS-1, etc.) with well-organized hierarchical micromesomacroporous structures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000298547300035 |
Publication Date |
2011-11-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-6539; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
61 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.317; 2011 IF: 5.925 |
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Call Number |
UA @ lucian @ c:irua:96274 |
Serial |
3913 |
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Permanent link to this record |
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Author |
Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. |
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Title |
Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
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Volume |
14 |
Issue |
13 |
Pages |
2939-2946 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000324316000014 |
Publication Date |
2013-07-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1439-4235; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.075 |
Times cited |
9 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.075; 2013 IF: 3.360 |
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Call Number |
UA @ lucian @ c:irua:112278 |
Serial |
3923 |
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Permanent link to this record |
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Author |
Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G. |
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Title |
ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
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Volume |
11 |
Issue |
11 |
Pages |
2337-2340 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000281061500008 |
Publication Date |
2010-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1439-4235;1439-7641; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.075 |
Times cited |
38 |
Open Access |
|
|
|
Notes |
Esteem 026019 |
Approved |
Most recent IF: 3.075; 2010 IF: 3.340 |
|
|
Call Number |
UA @ lucian @ c:irua:84594 |
Serial |
3935 |
|
Permanent link to this record |
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Author |
Esken, D.; Noei, H.; Wang, Y.; Wiktor, C.; Turner, S.; Van Tendeloo, G.; Fischer, R.A. |
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Title |
ZnO@ZIF-8 : stabilization of quantum confined ZnO nanoparticles by a zinc methylimidazolate framework and their surface structural characterization probed by CO2 adsorption |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
21 |
Issue |
16 |
Pages |
5907-5915 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The microporous and activated zeolitic imidazolate framework (Zn(MeIM)2; MeIM = imidazolate-2-methyl; ZIF-8) was loaded with the MOCVD precursor diethyl zinc [Zn(C2H5)2]. Exposure of ZIF-8 to the vapour of the volatile organometallic molecule resulted in the formation of the inclusion compound [Zn(C2H5)2]0.38@ZIF-8 revealing two precursor molecules per cavity. In a second step the obtained material was treated with oxygen (5 vol% in argon) at various temperatures (oxidative annealing) to achieve the composite material ZnO0.35@ZIF-8. The new material was characterized with powder XRD, FT-IR, UV-vis, solid state NMR, elemental analysis, N2 sorption measurements, and transmission electron microscopy. The data give evidence for the presence of nano-sized ZnO particles stabilized by ZIF-8 showing a blue-shift of the UV-vis absorption caused by quantum size effect (QSE). The surface structure and reactivity of embedded ZnO nanoparticles were characterized via carbon dioxide adsorption at different temperatures monitored by ultra-high vacuum FTIR techniques. It was found that the surface of ZnO nanoparticles is dominated by polar OZnO and ZnZnO facets as well as by defect sites, which all exhibit high reactivity towards CO2 activation forming various adsorbed carbonate and chemisorbed CO2δ− species. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000289260000012 |
Publication Date |
2011-03-19 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 |
76 |
Open Access |
|
|
|
Notes |
Esteem 026019 |
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:88641 |
Serial |
3936 |
|
Permanent link to this record |
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Author |
Vannier, R.-N.; Théry, O.; Kinowski, C.; Huvé, M.; Van Tendeloo, G.; Suard, E.; Abraham, F. |
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Title |
Zr substituted bismuth uranate |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
9 |
Issue |
|
Pages |
435-443 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000078572900019 |
Publication Date |
2002-07-26 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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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 |
4 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:29714 |
Serial |
3937 |
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Permanent link to this record |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
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Title |
A first-principles study of stable few-layer penta-silicene |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
18486-18492 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000379486200077 |
Publication Date |
2016-06-15 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 |
42 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
UA @ lucian @ c:irua:134942 |
Serial |
4132 |
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Permanent link to this record |
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Author |
Zhong, R.; Peng, L.; de Clippel, F.; Gommes, C.; Goderis, B.; Ke, X.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F. |
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Title |
An eco-friendly soft template synthesis of mesostructured silica-carbon nanocomposites for acid catalysis |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
|
|
Volume |
7 |
Issue |
7 |
Pages |
3047-3058 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
The synthesis of ordered mesoporous silica-carbon composites was explored by employing TEOS and sucrose as the silica and carbon precursor respectively, and the triblock copolymer F127 as a structure-directing agent via an evaporation-induced self-assembly (EISA) process. It is demonstrated that the synthesis procedures allow for control of the textural properties and final composition of these silica-carbon nanocomposites via adjustment of the effective SiO2/C weight ratio. Characterization by SAXS, N-2 physisorption, HRTEM, TGA, and C-13 and Si-29 solid-state MAS NMR show a 2D hexagonal mesostructure with uniform large pore size ranging from 5.2 to 7.6nm, comprising of separate carbon phases in a continuous silica phase. Ordered mesoporous silica and non-ordered porous carbon can be obtained by combustion of the pyrolyzed nanocomposites in air or etching with HF solution, respectively. Sulfonic acid groups can be readily introduced to such kind of silica-carbon nanocomposites by a standard sulfonation procedure with concentrated sulfuric acid. Excellent acid-catalytic activities and selectivities for the dimerization of styrene to produce 1,3-diphenyl-1-butene and dimerization of -methylstyrene to unsaturated dimers were demonstrated with the sulfonated materials. |
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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 |
000361189400037 |
Publication Date |
2015-09-03 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1867-3880; 1867-3899 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.803 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.803; 2015 IF: 4.556 |
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|
Call Number |
UA @ lucian @ c:irua:127836 |
Serial |
4138 |
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Permanent link to this record |
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Author |
Dharanipragada, N.V.R.A.; Meledina, M.; Galvita, V.V.; Poelman, H.; Turner, S.; Van Tendeloo, G.; Detavernier, C.; Marin, G.B. |
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Title |
Deactivation study of Fe2O3-CeO2 during redox cycles for CO production from CO2 |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Industrial and engineering chemistry research |
Abbreviated Journal |
Ind Eng Chem Res |
|
|
Volume |
55 |
Issue |
55 |
Pages |
5911-5922 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Deactivation was investigated in Fe2O3-CeO2 oxygen storage materials during repeated H-2-reduction and CO2-reoxidation. In situ XRD, XAS, and TEM were used to identify phases, crystallite sizes, and morphological changes upon cycling operation. The effect of redox cycling was investigated both in Fe-rich (80 wt % Fe2O3-CeO2) and Ce-rich (10 wt %Fe2O3-CeO2) materials. The former consisted of 100 nm Fe2O3 particles decorated with 5-10 nm Ce1-xFexO2-x. The latter presented CeO2 with incorporated Fe, i.e. a solid solution of Ce1-xFexO2-x, as the main oxygen carrier. By modeling the EXAFS Ce-K signal for as-prepared 10 wt %Fe2O3-CeO2, the amount of Fe in CeO2 was determined as 21 mol %, corresponding to 86% of the total iron content. Sintering and solid solid transformations, the latter including both new phase formation and element segregation, were identified as deactivation pathways upon redox cycling. In Ce-rich material, perovskite (CeFeO3) was identified by XRD. This phase remained inert during reduction and reoxidation, resulting in an overall lower oxygen storage capacity. Further, Fe segregated from the solid solution, thereby decreasing its reducibility. In addition, an increase in crystallite size occurred for all phases. In Fe-rich material, sintering is the main deactivation pathway, although Fe segregation from the solid solution and perovskite formation cannot be excluded. |
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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 |
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Language |
|
Wos |
000376825300013 |
Publication Date |
2016-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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|
ISSN |
0888-5885; 1520-5045 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.843 |
Times cited |
26 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.843 |
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|
Call Number |
UA @ lucian @ c:irua:134214 |
Serial |
4158 |
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Permanent link to this record |
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Author |
Lebedev, O.I.; Turner, S.; Caignaert, V.; Cherepanov, V.A.; Raveau, B. |
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Title |
Exceptional layered ordering of cobalt and iron in perovskites |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
28 |
Issue |
28 |
Pages |
2907-2911 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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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 |
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Language |
|
Wos |
000375810400005 |
Publication Date |
2016-04-20 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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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 |
4 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 9.466 |
|
|
Call Number |
UA @ lucian @ c:irua:133640 |
Serial |
4178 |
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Permanent link to this record |
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Author |
Çakir, D.; Peeters, F.M. |
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Title |
Fluorographane : a promising material for bipolar doping of MoS2 |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
17 |
Issue |
17 |
Pages |
27636-27641 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000363193800043 |
Publication Date |
2015-09-25 |
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|
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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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 |
7 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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|
Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
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Permanent link to this record |
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Author |
Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
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Title |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
141-148 |
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Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
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Abstract |
Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000368755500014 |
Publication Date |
2015-11-05 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 |
31 |
Open Access |
Not_Open_Access |
|
|
Notes |
; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
UA @ lucian @ c:irua:131589 |
Serial |
4184 |
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Permanent link to this record |
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Author |
Li, M.R.; Retuerto, M.; Deng, Z.; Stephens, P.W.; Croft, M.; Huang, Q.; Wu, H.; Deng, X.; Kotliar, G.; Sánchez-Benítez, J.; Hadermann, J.; Walker, D.; Greenblatt, M.; |
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Title |
Giant magnetoresistance in the half-metallic double-perovskite ferrimagnet Mn2FeReO6 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
54 |
Issue |
54 |
Pages |
12069-12073 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The first transition-metal-only double perovskite compound, Mn2+ Fe-2(3+) Re5+ O-6, with 17 unpaired d electrons displays ferrimagnetic ordering up to 520K and a giant positive magnetoresistance of up to 220% at 5K and 8 T. These properties result from the ferrimagnetically coupled Fe and Re sublattice and are affected by a two-to-one magnetic-structure transition of the Mn sublattice when a magnetic field is applied. Theoretical calculations indicate that the half-metallic state can be mainly attributed to the spin polarization of the Fe and Re sites. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000363396000031 |
Publication Date |
2015-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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|
|
ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
11.994 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 11.994; 2015 IF: 11.261 |
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Call Number |
UA @ lucian @ c:irua:129457 |
Serial |
4186 |
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Permanent link to this record |
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Author |
Neubert, S.; Mitoraj, D.; Shevlin, S.A.; Pulisova, P.; Heimann, M.; Du, Y.; Goh, G.K.L.; Pacia, M.; Kruczała, K.; Turner, S.; Macyk, W.; Guo, Z.X.; Hocking, R.K.; Beranek, R.; |
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Title |
Highly efficient rutile TiO2 photocatalysts with single Cu(II) and Fe(III) surface catalytic sites |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
4 |
Issue |
4 |
Pages |
3127-3138 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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|
Abstract |
Highly active photocatalysts were obtained by impregnation of nanocrystalline rutile TiO2 powders with small amounts of Cu(II) and Fe(III) ions, resulting in the enhancement of initial rates of photocatalytic degradation of 4-chlorophenol in water by factors of 7 and 4, compared to pristine rutile, respectively. Detailed structural analysis by EPR and X-ray absorption spectroscopy (EXAFS) revealed that Cu(II) and Fe(III) are present as single species on the rutile surface. The mechanism of the photoactivity enhancement was elucidated by a combination of DFT calculations and detailed experimental mechanistic studies including photoluminescence measurements, photocatalytic experiments using scavengers, OH radical detection, and photopotential transient measurements. The results demonstrate that the single Cu(II) and Fe(III) ions act as effective cocatalytic sites, enhancing the charge separation, catalyzing “dark” redox reactions at the interface, thus improving the normally very low quantum yields of UV light-activated TiO2 photocatalysts. The exact mechanism of the photoactivity enhancement differs depending on the nature of the cocatalyst. Cu(II)-decorated samples exhibit fast transfer of photogenerated electrons to Cu(II/I) sites, followed by enhanced catalysis of dioxygen reduction, resulting in improved charge separation and higher photocatalytic degradation rates. At Fe(III)-modified rutile the rate of dioxygen reduction is not improved and the photocatalytic enhancement is attributed to higher production of highly oxidizing hydroxyl radicals produced by alternative oxygen reduction pathways opened by the presence of catalytic Fe(III/II) sites. Importantly, it was demonstrated that excessive heat treatment (at 450 degrees C) of photocatalysts leads to loss of activity due to migration of Cu(II) and Fe(III) ions from TiO2 surface to the bulk, accompanied by formation of oxygen vacancies. The demonstrated variety of mechanisms of photoactivity enhancement at single site catalyst-modified photocatalysts holds promise for developing further tailored photocatalysts for various applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000371077300040 |
Publication Date |
2015-12-30 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.867 |
Times cited |
44 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.867 |
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|
Call Number |
UA @ lucian @ c:irua:132322 |
Serial |
4191 |
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Permanent link to this record |
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Author |
Roesler, C.; Aijaz, A.; Turner, S.; Filippousi, M.; Shahabi, A.; Xia, W.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. |
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Title |
Hollow Zn/Co Zeolitic Imidazolate Framework (ZIF) and Yolk-Shell Metal@Zn/Co ZIF nanostructures |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
22 |
Issue |
22 |
Pages |
3304-3311 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Metal-organic frameworks (MOFs) feature a great possibility for a broad spectrum of applications. Hollow MOF structures with tunable porosity and multifunctionality at the nanoscale with beneficial properties are desired as hosts for catalytically active species. Herein, we demonstrate the formation of well-defined hollow Zn/Co-based zeolitic imidazolate frameworks (ZIFs) by use of epitaxial growth of Zn-MOF (ZIF-8) on preformed Co-MOF (ZIF-67) nanocrystals that involve in situ self-sacrifice/excavation of the Co-MOF. Moreover, any type of metal nanoparticles can be accommodated in Zn/Co-ZIF shells to generate yolk-shell metal@ZIF structures. Transmission electron microscopy and tomography studies revealed the inclusion of these nanoparticles within hollow Zn/Co-ZIF with dominance of the Zn-MOF as shell. Our findings lead to a generalization of such hollow systems that are working effectively to other types of ZIFs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000371419200001 |
Publication Date |
2016-01-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
|
ISSN |
0947-6539 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
43 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.317 |
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Call Number |
UA @ lucian @ c:irua:132347 |
Serial |
4192 |
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Permanent link to this record |
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Author |
O'Sullivan, M.; Hadermann, J.; Dyer, M.S.; Turner, S.; Alaria, J.; Manning, T.D.; Abakumov, A.M.; Claridge, J.B.; Rosseinsky, M.J. |
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Title |
Interface control by chemical and dimensional matching in an oxide heterostructure |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Nature chemistry |
Abbreviated Journal |
Nat Chem |
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|
Volume |
8 |
Issue |
8 |
Pages |
347-353 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Interfaces between different materials underpin both new scientific phenomena, such as the emergent behaviour at oxide interfaces, and key technologies, such as that of the transistor. Control of the interfaces between materials with the same crystal structures but different chemical compositions is possible in many materials classes, but less progress has been made for oxide materials with different crystal structures. We show that dynamical self-organization during growth can create a coherent interface between the perovskite and fluorite oxide structures, which are based on different structural motifs, if an appropriate choice of cations is made to enable this restructuring. The integration of calculation with experimental observation reveals that the interface differs from both the bulk components and identifies the chemical bonding requirements to connect distinct oxide structures. |
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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 |
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Wos |
000372505500013 |
Publication Date |
2016-02-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1755-4330; 1755-4349 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
25.87 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
Most recent IF: 25.87 |
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Call Number |
UA @ lucian @ c:irua:133189 |
Serial |
4199 |
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Permanent link to this record |
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Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
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Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000363193800055 |
Publication Date |
2015-09-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.123 |
Times cited |
83 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
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Permanent link to this record |
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Author |
Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; |
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Title |
Multilayer MoS2 growth by metal and metal oxide sulfurization |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
4 |
Issue |
4 |
Pages |
1295-1304 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. |
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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 |
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Wos |
000370723300020 |
Publication Date |
2016-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.256 |
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Call Number |
UA @ lucian @ c:irua:132327 |
Serial |
4211 |
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Permanent link to this record |
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Author |
Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. |
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Title |
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
3144-3150 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000369506000095 |
Publication Date |
2015-12-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
36 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:132313 |
Serial |
4214 |
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Permanent link to this record |
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Author |
Sun, Z.; Madej, E.; Wiktor; Sinev, I.; Fischer, R.A.; Van Tendeloo, G.; Muhler, M.; Schuhmann, W.; Ventosa, E. |
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Title |
One-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene for lithium-ion batteries |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
21 |
Issue |
21 |
Pages |
16154-16161 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanostructure engineering has been demonstrated to improve the electrochemical performance of iron oxide based electrodes in Li-ion batteries (LIBs). However, the synthesis of advanced functional materials often requires multiple steps. Herein, we present a facile one-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene through high-pressure pyrolysis of ferrocene in the presence of pristine graphene. The ferrocene precursor supplies both iron and carbon to form the carbon-coated iron oxide, while the graphene acts as a high-surface-area anchor to achieve small metal oxide nanoparticles. When evaluated as a negative-electrode material for LIBs, our composite showed improved electrochemical performance compared to commercial iron oxide nanopowders, especially at fast charge/discharge rates. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000363890700036 |
Publication Date |
2015-09-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-6539 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.317; 2015 IF: 5.731 |
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Call Number |
UA @ lucian @ c:irua:129510 |
Serial |
4218 |
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Permanent link to this record |
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Author |
Sevik, C.; Çakir, D.; Gulseren, O.; Peeters, F.M. |
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Title |
Peculiar piezoelectric properties of soft two-dimensional materials |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
13948-13953 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e(11)) and piezoelectric strain (d(11)) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d(11) coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which |
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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 |
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Language |
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Wos |
000379457000010 |
Publication Date |
2016-06-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK between Flanders and Turkey. We acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-115F024). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (Cal-cUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK-113F333) and the support from Anadolu University (BAP-1407F335, -1505F200), and the Turkish Academy of Sciences (TUBA-GEBIP). ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ lucian @ c:irua:134948 |
Serial |
4222 |
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Permanent link to this record |
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Author |
Neyts, E.C. |
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Title |
The role of ions in plasma catalytic carbon nanotube growth : a review |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Frontiers of Chemical Science and Engineering |
Abbreviated Journal |
Front Chem Sci Eng |
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Volume |
9 |
Issue |
9 |
Pages |
154-162 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process. |
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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 |
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Wos |
000360319600003 |
Publication Date |
2015-06-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-0179 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.712 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.712; 2015 IF: NA |
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Call Number |
UA @ lucian @ c:irua:127815 |
Serial |
4239 |
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Permanent link to this record |
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Author |
Ali, S.; Myasnichenko, V.S.; Neyts, E.C. |
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Title |
Size-dependent strain and surface energies of gold nanoclusters |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
792-800 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000369480600017 |
Publication Date |
2015-11-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
37 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:131626 |
Serial |
4243 |
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Permanent link to this record |