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Records |
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Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
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Corporate Author |
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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 |
000349616400080 |
Publication Date |
2015-01-20 |
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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;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
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| |
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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| |
Call Number |
c:irua:123218 |
Serial |
3592 |
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| Permanent link to this record |
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Author |
Grodzinska, D.; Pietra, F.; van Huis, M.A.; Vanmaekelbergh, D.; de Mello Donegá, C. |
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| |
Title |
Thermally induced atomic reconstruction of PbSe/CdSe core/shell quantum dots into PbSe/CdSe bi-hemisphere hetero-nanocrystals |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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| |
Volume |
21 |
Issue |
31 |
Pages |
11556-11565 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The properties of hetero-nanocrystals (HNCs) depend strongly on the mutual arrangement of the nanoscale components. In this work we have investigated the structural and morphological evolution of colloidal PbSe/CdSe core/shell quantum dots upon annealing under vacuum. Prior to annealing the PbSe core has an approximately octahedral morphology with eight {111} facets, and the CdSe shell has zinc-blende crystal structure. Thermal annealing under vacuum at temperatures between 150 °C and 200 °C induces a structural and morphological reconstruction of the HNCs whereby the PbSe core and the CdSe shell are reorganized into two hemispheres joined by a common {111} Se plane. This thermally induced reconstruction leads to considerable changes in the optical properties of the colloidal PbSe/CdSe HNCs. |
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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 |
000293190200018 |
Publication Date |
2011-04-21 |
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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 |
|
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 |
|
Times cited |
44 |
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:91945 |
Serial |
3632 |
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| Permanent link to this record |
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Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
6 |
Issue |
|
Pages |
11981-11987 |
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Keywords |
A1 Journal article; PLASMANT |
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| |
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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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 |
000343000800049 |
Publication Date |
2014-07-24 |
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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 |
|
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| |
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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| |
Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
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| Permanent link to this record |
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Author |
Engelmann; Bogaerts, A.; Neyts, E.C. |
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| |
Title |
Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
6 |
Issue |
20 |
Pages |
11981-11987 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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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 |
000343000800049 |
Publication Date |
2014-07-24 |
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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 |
|
Edition |
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| |
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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| |
Call Number |
UA @ lucian @ c:irua:121106 |
Serial |
3637 |
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| Permanent link to this record |
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Author |
Mlinar, V.; Peeters, F.M. |
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Title |
A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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| |
Volume |
17 |
Issue |
35 |
Pages |
3687-3695 |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000249080100013 |
Publication Date |
2007-07-16 |
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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 |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
7 |
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:66124 |
Serial |
3653 |
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| Permanent link to this record |
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Author |
Zeng, Y.I.; Menghini, M.; Li, D.Y.; Lin, S.S.; Ye, Z.Z.; Hadermann, J.; Moorkens, T.; Seo, J.W.; Locquet, J.-P.; van Haesendonck, C. |
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Title |
Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
13 |
Issue |
15 |
Pages |
6931-6935 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Relying on combined electron-beam lithography and lift-off methods Au/Ti bilayer electrical contacts were attached to individual ZnO nanowires (NWs) that were grown by a vapor phase deposition method. Reliable Schottky-type as well as ohmic contacts were obtained depending on whether or not an ion milling process was used. The response of the ZnO NWs to ultraviolet light was found to be sensitive to the type of contacts. The intrinsic electronic properties of the ZnO NWs were studied in a field-effect transistor configuration. The transfer characteristics, including gate threshold voltage, hysteresis and operational mode, were demonstrated to unexpectedly respond to visible light. The origin of this effect could be accounted for by the presence of point defects in the ZnO NWs. |
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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 |
000288951000019 |
Publication Date |
2011-03-14 |
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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 |
|
Edition |
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| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.123; 2011 IF: 3.573 |
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| |
Call Number |
UA @ lucian @ c:irua:89378 |
Serial |
3807 |
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| Permanent link to this record |
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Author |
Yang, W.; Misko, V.R.; Nelissen, K.; Kong, M.; Peeters, F.M. |
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Title |
Using self-driven microswimmers for particle separation |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Soft matter |
Abbreviated Journal |
Soft Matter |
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| |
Volume |
8 |
Issue |
19 |
Pages |
5175-5179 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical 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 |
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Wos |
000303208700009 |
Publication Date |
2012-03-26 |
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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 |
1744-683X;1744-6848; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.889 |
Times cited |
45 |
Open Access |
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Notes |
; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-V1) (Belgium), the National Natural Science Foundation of China (No. 11047111), the State Key Program of National Natural Science of China (No. 51135007), the Research Fund for the Doctoral Program of Higher Education of China (No. 20111415120002), and the Major State Basic Research Development Program of China (973) (No. 2009CB724201). ; |
Approved |
Most recent IF: 3.889; 2012 IF: 3.909 |
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Call Number |
UA @ lucian @ c:irua:98326 |
Serial |
3826 |
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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 |
| |
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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
74 |
Open Access |
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Notes |
|
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 |
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 |
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| |
Volume |
21 |
Issue |
16 |
Pages |
5907-5915 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
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Wos |
000289260000012 |
Publication Date |
2011-03-19 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
76 |
Open Access |
|
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| |
Notes |
Esteem 026019 |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:88641 |
Serial |
3936 |
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| 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 |
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| |
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 |
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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 |
000078572900019 |
Publication Date |
2002-07-26 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
4 |
Open Access |
|
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| |
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 |
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| |
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 |
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Wos |
000379486200077 |
Publication Date |
2016-06-15 |
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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 |
|
Series Issue |
|
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 |
42 |
Open Access |
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| |
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 |
Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.; |
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| |
Title |
Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
7 |
Issue |
7 |
Pages |
17109-17115 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
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|
| |
Language |
|
Wos |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
Publication Date |
2015-09-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.367 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 7.367; 2015 IF: 7.394 |
|
| |
Call Number |
UA @ lucian @ c:irua:129434 |
Serial |
4175 |
|
| 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 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
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 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
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 |
|
| |
Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
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| Permanent link to this record |
| |
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| |
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Author |
Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
|
| |
Title |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
18 |
Issue |
18 |
Pages |
141-148 |
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| |
Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. |
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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 |
|
|
| |
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 |
|
| |
Call Number |
UA @ lucian @ c:irua:131589 |
Serial |
4184 |
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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 |
|
| |
Volume |
4 |
Issue |
4 |
Pages |
3127-3138 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
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 |
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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 |
|
|
| |
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 |
|
| |
Call Number |
UA @ lucian @ c:irua:132322 |
Serial |
4191 |
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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 |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
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 |
|
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 |
83 |
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 (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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| |
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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 |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
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 |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
36 |
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 (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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| |
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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 |
| |
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 |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
37 |
Open Access |
|
|
| |
Notes |
|
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 |
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| |
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Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
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| |
Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
18 |
Issue |
18 |
Pages |
14434-14441 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000378102700036 |
Publication Date |
2016-05-05 |
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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 |
24 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ lucian @ c:irua:134628 |
Serial |
4250 |
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| Permanent link to this record |
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| |
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Author |
Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M. |
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| |
Title |
Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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| |
Volume |
3 |
Issue |
3 |
Pages |
19754-19764 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior. |
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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 |
000362041300018 |
Publication Date |
2015-08-17 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.867 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 8.867; 2015 IF: 7.443 |
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| |
Call Number |
UA @ lucian @ c:irua:132566 |
Serial |
4253 |
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| Permanent link to this record |
| |
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| |
|
Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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| |
Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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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 |
000382109300040 |
Publication Date |
2016-07-27 |
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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 |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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| |
Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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| Permanent link to this record |
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Author |
Naik, P.V.; Wee, L.H.; Meledina, M.; Turner, S.; Li, Y.; Van Tendeloo, G.; Martens, J.A.; Vankelecom, I.F.J. |
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| |
Title |
PDMS membranes containing ZIF-coated mesoporous silica spheres for efficient ethanol recovery via pervaporation |
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 |
12790-12798 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The design of functional micro- and mesostructured composite materials is significantly important for separation processes. Mesoporous silica is an attractive material for fast diffusion, while microporous zeolitic imidazolate frameworks (ZIFs) are beneficial for selective adsorption and diffusion. In this work, ZIF-71 and ZIF-8 nanocrystals were grown on the surface of mesoporous silica spheres (MSS) via the seeding and regrowth approach in order to obtain monodispersed MSS-ZIF-71 and MSS-ZIF-8 spheres with a particle size of 2-3 mm. These MSS-ZIF spheres were uniformly dispersed into a polydimethylsiloxane (PDMS) matrix to prepare mixed matrix membranes (MMMs). These MMMs were evaluated for the separation of ethanol from water via pervaporation. The pervaporation results reveal that the MSS-ZIF filled MMMs substantially improve the ethanol recovery in both aspects viz. flux and separation factor. These MMMs outperforms the unfilled PDMS membranes and the conventional carbon and zeolite filled MMMs. As expected, the mesoporous silica core allows very fast flow of the permeating compound, while the hydrophobic ZIF coating enhances the ethanol selectivity through its specific pore structure, hydrophobicity and surface chemistry. It can be seen that ZIF-8 mainly has a positive impact on the selectivity, while ZIF-71 enhances fluxes more significantly. |
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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 |
000382015100012 |
Publication Date |
2016-07-12 |
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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 |
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| |
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.867 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.867 |
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| |
Call Number |
UA @ lucian @ c:irua:137188 |
Serial |
4395 |
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| Permanent link to this record |
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Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
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Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
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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 |
000332395700048 |
Publication Date |
2014-02-07 |
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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 |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
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| Permanent link to this record |
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Author |
Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. |
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Title |
Large CO2 uptake on a monolayer of CaO |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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| |
Volume |
5 |
Issue |
5 |
Pages |
2110-2114 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage 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 |
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Wos |
000395074300035 |
Publication Date |
2016-12-19 |
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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 |
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| |
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.867 |
Times cited |
2 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:142034 |
Serial |
4556 |
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| Permanent link to this record |
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Author |
Van Eynde, E.; Hu, Z.-Y.; Tytgat, T.; Verbruggen, S.W.; Watte, J.; Van Tendeloo, G.; Van Driessche, I.; Blust, R.; Lenaerts, S. |
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Title |
Diatom silica-titania photocatalysts for air purification by bio-accumulation of different titanium sources |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Environmental science : nano |
Abbreviated Journal |
Environ Sci-Nano |
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| |
Volume |
3 |
Issue |
5 |
Pages |
1052-1061 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
We present a green, biological production route for silica-titania photocatalysts using diatom microalgae. Diatoms are single-celled, eukaryotic microalgae (2-2000 mu m) that self-assemble soluble silicon (Si(OH)(4)) into intricate silica cell walls, called frustules. These diatom frustules are formed under ambient conditions and consist of hydrated silica with specific 3D morphologies and micro-meso or macroporosity. A remarkable characteristic of diatoms is their ability to bioaccumulate soluble titanium from cell culture medium and incorporate them into their nanostructured silica cell wall. Controlled cultivation of the diatom Pinnularia sp. on soluble titanium in a batch process resulted in the biological immobilisation of titanium dioxide in the porous 3D architecture of the frustules. Six different titanium sources are tested. The silica-titania frustules were isolated by treating the harvested Pinnularia cells with nitric acid (65%) or by high temperature treatment. Thermal annealing converted the amorphous titania into crystalline titania. The produced silica-titania material is evaluated towards photocatalytic activity for acetaldehyde (C2H4O) abatement. Frustules cultivated with TiBaldH showed the highest photocatalytic performance. Comparison of the photocatalytic activity with P25 reveals that P25 has a 4 fold higher photocatalytic activity, but when photocatalytic activity is normalized for titania content, the frustules show double activity. Further material characterization (morphology, crystallinity, surface area and elemental distribution) of the TiBaldH silica-titania frustules provides additional insight into their structure-activity relationship. These natural biosilicatitania materials have excellent properties for photocatalytic purposes, including high surface area (108 m(2) g(-1)) and good porosity, and show reliable immobilization of TiO2 in the ordered structure of the diatom frustule. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000385257900011 |
Publication Date |
2016-07-21 |
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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 |
2051-8153; 2051-8161 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.047 |
Times cited |
7 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.047 |
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Call Number |
UA @ lucian @ c:irua:144751 |
Serial |
4644 |
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| Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
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Title |
Mo2C as a high capacity anode material: a first-principles study |
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 |
16 |
Pages |
6029-6035 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage 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 |
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Wos |
000374790700033 |
Publication Date |
2016-03-18 |
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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 |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.867 |
Times cited |
202 |
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. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
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| |
Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
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| Permanent link to this record |
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Author |
Albrecht, W.; Goris, B.; Bals, S.; Hutter, E.M.; Vanmaekelbergh, D.; van Huis, M.A.; van Blaaderen, A. |
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Title |
Morphological and chemical transformations of single silica-coated CdSe/CdS nanorods upon fs-laser excitation |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
9 |
Issue |
9 |
Pages |
4810-4818 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Radiation-induced modifications of nanostructures are of fundamental interest and constitute a viable out-of-equilibrium approach to the development of novel nanomaterials. Herein, we investigated the structural transformation of silica-coated CdSe/CdS nanorods (NRs) under femtosecond (fs) illumination. By comparing the same nanorods before and after illumination with different fluences we found that the silica-shell did not only enhance the stability of the NRs but that the confinement of the NRs also led to novel morphological and chemical transformations. Whereas uncoated CdSe/CdS nanorods were found to sublimate under such excitations the silica-coated nanorods broke into fragments which deformed towards a more spherical shape. Furthermore, CdS decomposed which led to the formation of metallic Cd, confirmed by high-resolution electron microscopy and energy dispersive X-ray spectrometry (EDX), whereby an epitaxial interface with the remaining CdS lattice was formed. Under electron beam exposure similar transformations were found to take place which we followed in situ. |
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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 |
000398954800022 |
Publication Date |
2017-03-23 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
; The authors acknowledge financial support from the European Research Council under the European Unions Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. The authors furthermore acknowledge financial support from the European Research Council (ERC Starting Grant 335078-COLOURATOMS and ERC Consolidator Grant 683076 NANO-INSITU). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). This work was supported by the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant to B. G. The authors furthermore thank Dave J. van den Heuvel and Hans C. Gerritsen for use of the Thorlabs powermeter. We furthermore thank Ernest van der Wee for the simulation of the confocal point spread functions. ; ecas_sara |
Approved |
Most recent IF: 7.367 |
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| |
Call Number |
UA @ lucian @ c:irua:142384UA @ admin @ c:irua:142384 |
Serial |
4670 |
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| Permanent link to this record |
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Author |
Ben Dkhil, S.; Pfannmöller, M.; Ata, I.; Duche, D.; Gaceur, M.; Koganezawa, T.; Yoshimoto, N.; Simon, J.-J.; Escoubas, L.; Videlot-Ackermann, C.; Margeat, O.; Bals, S.; Bauerle, P.; Ackermann, J. |
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Title |
Time evolution studies of dithieno[3,2-b:2 ',3 '-d] pyrrole-based A-D-A oligothiophene bulk heterojunctions during solvent vapor annealing towards optimization of photocurrent generation |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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| |
Volume |
5 |
Issue |
5 |
Pages |
1005-1013 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Solvent vapor annealing (SVA) is one of the main techniques to improve the morphology of bulk heterojunction solar cells using oligomeric donors. In this report, we study time evolution of nanoscale morphological changes in bulk heterojunctions based on a well-studied dithienopyrrole-based A-D-A oligothiophene (dithieno[3,2-b: 2',3'-d] pyrrole named here 1) blended with [6,6]-phenyl-C-71-butyric acid methyl ester (PC71BM) to increase photocurrent density by combining scanning transmission electron microscopy and low-energy-loss spectroscopy. Our results show that SVA transforms the morphology of 1 : PC71BM blends by a three-stage mechanism: highly intermixed phases evolve into nanostructured bilayers that correspond to an optimal blend morphology. Additional SVA leads to completely phaseseparated micrometer-sized domains. Optical spacers were used to increase light absorption inside optimized 1 : PC71BM blends leading to solar cells of 7.74% efficiency but a moderate photocurrent density of 12.3 mA cm (-2). Quantum efficiency analyses reveal that photocurrent density is mainly limited by losses inside the donor phase. Indeed, optimized 1 : PC71BM blends consist of large donor-enriched domains not optimal for exciton to photocurrent conversion. Shorter SVA times lead to smaller domains; however they are embedded in large mixed phases suggesting that introduction of stronger molecular packing may help us to better balance phase separation and domain size enabling more efficient bulk heterojunction solar cells. |
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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 |
000394430800018 |
Publication Date |
2016-11-30 |
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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 |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.867 |
Times cited |
19 |
Open Access |
Not_Open_Access |
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| |
Notes |
; We acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant number: F1110019V/201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant number: 287594). The synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (Proposal No. 2016A1568). We further acknowledge financial support via ERC Starting Grant Colouratoms (335078). ; |
Approved |
Most recent IF: 8.867 |
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| |
Call Number |
UA @ lucian @ c:irua:142602UA @ admin @ c:irua:142602 |
Serial |
4695 |
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| Permanent link to this record |
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Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
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Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
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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 |
000408671600026 |
Publication Date |
2017-08-01 |
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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 |
|
Edition |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
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| |
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
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Author |
Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V. |
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Title |
Observation of hidden atomic order at the interface between Fe and topological insulator Bi2Te3 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
45 |
Pages |
30520-30532 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
<script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.')); |
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Place of Publication |
Cambridge |
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Wos |
000416054400023 |
Publication Date |
2017-10-24 |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
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 |
4 |
Open Access |
OpenAccess |
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Notes |
; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:147659 |
Serial |
4888 |
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