Records |
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
189 |
Issue |
6 |
Pages |
529-536 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
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Wos |
A1992HF18100008 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
50 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:4193 |
Serial |
2685 |
Permanent link to this record |
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|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
The rotational partition function of the symmetric top and the effect of K doubling thereon |
Type |
A1 Journal article |
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
187 |
Issue |
|
Pages |
375-386 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1991GX46000006 |
Publication Date |
0000-00-00 |
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 |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 # |
Call Number |
UA @ lucian @ c:irua:713 |
Serial |
2931 |
Permanent link to this record |
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|
|
Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
232 |
Issue |
|
Pages |
289-294 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1995QC33700018 |
Publication Date |
2002-07-26 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
Permanent link to this record |
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|
Author |
Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. |
Title |
The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
19 |
Issue |
21 |
Pages |
13503-13514 |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000402488300013 |
Publication Date |
2017-04-27 |
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; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
2 |
Open Access |
|
Notes |
; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:143514 |
Serial |
5582 |
Permanent link to this record |
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Author |
Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. |
Title |
Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
398 |
Issue |
1-3 |
Pages |
276-282 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000224720300050 |
Publication Date |
2004-10-12 |
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 |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
45 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
Call Number |
UA @ lucian @ c:irua:103720 |
Serial |
507 |
Permanent link to this record |
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|
|
Author |
Leys, F.E.; March, N.H.; Lamoen, D. |
Title |
Thermodynamic consistency and integral equations for the liquid structure |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
Volume |
117 |
Issue |
|
Pages |
10726 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000179495000031 |
Publication Date |
2002-12-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
2.965 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
Call Number |
UA @ lucian @ c:irua:41406 |
Serial |
3634 |
Permanent link to this record |
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|
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Author |
Lamoen, D.; Persson, B.N.J. |
Title |
Adsorption of potassium and oxygen on graphite: a theoretical study |
Type |
A1 Journal article |
Year |
1998 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
Volume |
108 |
Issue |
|
Pages |
3332-3341 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
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Wos |
000074379600032 |
Publication Date |
2002-07-26 |
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 |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
91 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
Call Number |
UA @ lucian @ c:irua:19420 |
Serial |
64 |
Permanent link to this record |
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|
|
Author |
Lamoen, D.; Parrinello, M. |
Title |
Geometry and electronic structure of porphyrines and porphyrazines |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Chemical Physics Letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
248 |
Issue |
|
Pages |
309 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1996TR41900002 |
Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 # |
Call Number |
UA @ lucian @ c:irua:15821 |
Serial |
1329 |
Permanent link to this record |
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|
|
Author |
Lamoen, D.; Michel, K.H. |
Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
101 |
Issue |
|
Pages |
1435-1443 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
Language |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
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 |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
Permanent link to this record |
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|
Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
|
Language |
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Wos |
000363193800055 |
Publication Date |
2015-09-25 |
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 |
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 |
Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
Permanent link to this record |
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Author |
Kandemir, A.; Peeters, F.M.; Sahin, H. |
Title |
Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum |
Type |
A1 Journal article |
Year |
2018 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
149 |
Issue |
8 |
Pages |
084707 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
Language |
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Wos |
000444035800044 |
Publication Date |
2018-08-30 |
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 |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; |
Approved |
Most recent IF: 2.965 |
Call Number |
UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 |
Serial |
5115 |
Permanent link to this record |
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|
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Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
Title |
Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000621595300016 |
Publication Date |
2021-01-18 |
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 |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 4.123 |
Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
Permanent link to this record |
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|
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Author |
Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
Title |
Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
Volume |
17 |
Issue |
17 |
Pages |
3985-3991 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
|
Language |
|
Wos |
000389534800018 |
Publication Date |
2016-09-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1439-4235 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.075 |
Times cited |
12 |
Open Access |
|
Notes |
; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 3.075 |
Call Number |
UA @ lucian @ c:irua:140245 |
Serial |
4458 |
Permanent link to this record |
|
|
|
Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
Title |
The study of carbon nanotubes produced by catalytic method |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
223 |
Issue |
|
Pages |
329-335 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
A1994NT08000011 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
Call Number |
UA @ lucian @ c:irua:10002 |
Serial |
3326 |
Permanent link to this record |
|
|
|
Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
Title |
The study of carbon nanotubules produced by catalytic method |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
223 |
Issue |
4 |
Pages |
329-335 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
A1994NT08000011 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 47/145 Q2 # |
Call Number |
UA @ lucian @ c:irua:99869 |
Serial |
3595 |
Permanent link to this record |
|
|
|
Author |
Huang, W.; Zhang, X.-B.; Tu, J.; Kong, F.; Ning, Y.; Xu, J.; Van Tendeloo, G. |
Title |
Synthesis and characterization of graphite nanofibers deposited on nickel foams |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
4 |
Issue |
21 |
Pages |
5325-5329 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Nickel foams were used as catalysts to dissociate acetylene and deposit carbon atoms. Graphite nanofibers with distinct structures were developed at 550degreesC with nickel foams pretreated with hydrogen. HREM observations showed that the graphite layers of the nanofibers were aligned at a certain angle to the fiber axis. It is suggested that hydrogen treatment and metal catalysts have a tremendous impact on the yields and microstructures of the graphite nanofibers. The growth mechanism of these fish-bone graphite nanofibers is also discussed. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000178635300016 |
Publication Date |
2002-10-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.123; 2002 IF: 1.838 |
Call Number |
UA @ lucian @ c:irua:94938 |
Serial |
3411 |
Permanent link to this record |
|
|
|
Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
An electric field tunable energy band gap at silicene/(0001) ZnS interfaces |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
15 |
Issue |
11 |
Pages |
3702-3705 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000315165100002 |
Publication Date |
2013-01-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
74 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
Call Number |
UA @ lucian @ c:irua:107702 |
Serial |
94 |
Permanent link to this record |
|
|
|
Author |
Hermans, I.; Breynaert, E.; Poelman, H.; de Gryse, R.; Liang, D.; Van Tendeloo, G.; Maes, A.; Peeters, J.; Jacobs, P. |
Title |
Silica-supported chromium oxide: colloids as building blocks |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
9 |
Issue |
39 |
Pages |
5382-5386 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000249925500022 |
Publication Date |
2007-10-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.123; 2007 IF: 3.343 |
Call Number |
UA @ lucian @ c:irua:66752 |
Serial |
3000 |
Permanent link to this record |
|
|
|
Author |
Heirman, P.; Van Boxem, W.; Bogaerts, A. |
Title |
Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
24 |
Pages |
12881-12894 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000472214000012 |
Publication Date |
2019-05-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:161314 |
Serial |
6320 |
Permanent link to this record |
|
|
|
Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
Volume |
154 |
Issue |
11 |
Pages |
114503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000629831900001 |
Publication Date |
2021-03-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
13 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.965 |
Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
Permanent link to this record |
|
|
|
Author |
Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A. |
Title |
Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
20 |
Issue |
4 |
Pages |
2797-2808 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000423505500066 |
Publication Date |
2018-01-05 |
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 |
23 |
Open Access |
OpenAccess |
Notes |
We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840). |
Approved |
Most recent IF: 4.123 |
Call Number |
PLASMANT @ plasmant @c:irua:148365 |
Serial |
4808 |
Permanent link to this record |
|
|
|
Author |
Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. |
Title |
Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
8 |
Pages |
4117-4121 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000461722500001 |
Publication Date |
2019-01-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 31.01.2020
|
Notes |
H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; |
Approved |
Most recent IF: 4.123 |
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:157688 |
Serial |
5167 |
Permanent link to this record |
|
|
|
Author |
Gogoi, A.; Neyts, E.C.; Peeters, F.M. |
Title |
Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
|
Volume |
26 |
Issue |
13 |
Pages |
10265-10272 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC) |
Abstract |
Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001186465400001 |
Publication Date |
2024-03-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:204792 |
Serial |
9168 |
Permanent link to this record |
|
|
|
Author |
Georgieva, V.; Todorov, I.T.; Bogaerts, A. |
Title |
Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
485 |
Issue |
4/6 |
Pages |
315-319 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000273782600010 |
Publication Date |
2010-01-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
16 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
Call Number |
UA @ lucian @ c:irua:80023 |
Serial |
2170 |
Permanent link to this record |
|
|
|
Author |
Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. |
Title |
The role of hydrogen during Pt-Ga nanocatalyst formation |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
18 |
Issue |
18 |
Pages |
3234-3243 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles. |
Address |
Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be |
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
English |
Wos |
000369506000106 |
Publication Date |
2016-01-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
Notes |
This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. |
Approved |
Most recent IF: 4.123 |
Call Number |
c:irua:132315 |
Serial |
4000 |
Permanent link to this record |
|
|
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Author |
Felten, A.; Suarez-Martinez, I.; Ke, X.; Van Tendeloo, G.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Bittencourt, C.; Ewels, C.P. |
Title |
The role of oxygen at the interface between titanium and carbon nanotubes |
Type |
A1 Journal article |
Year |
2009 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
Volume |
10 |
Issue |
11 |
Pages |
1799-1804 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube and carbide formation is observed at the interface which indicates strong interaction. Nevertheless, the presence of oxygen between the Ti and the CNTs significantly weakens the Ti-CNT interaction. Ti atoms at the surface will preferentially bond to oxygenated sites. Potential sources of oxygen impurities are examined, namely oxygen from any residual atmosphere and pre-existing oxygen impurities on the nanotube surface, which we enhance through oxygen plasma surface pre-treatment. Variation in literature data concerning Ohmic contacts between Ti and carbon nanotubes is explained via sample pre-treatment and differing vacuum levels, and we suggest improved treatment routes for reliable Schottky barrier-free Ti-nanotube contact formation. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
|
Language |
|
Wos |
000268817800015 |
Publication Date |
2009-05-26 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1439-4235;1439-7641; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.075 |
Times cited |
38 |
Open Access |
|
Notes |
Pai |
Approved |
Most recent IF: 3.075; 2009 IF: 3.453 |
Call Number |
UA @ lucian @ c:irua:77939 |
Serial |
2918 |
Permanent link to this record |
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|
Author |
Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. |
Title |
Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
28 |
Pages |
15319-15328 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000672406800001 |
Publication Date |
2021-06-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179809 |
Serial |
7027 |
Permanent link to this record |
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|
|
Author |
Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. |
Title |
Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential |
Type |
A1 Journal article |
Year |
2015 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
142 |
Issue |
142 |
Pages |
024902 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000348129700053 |
Publication Date |
2015-01-10 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
|
Notes |
; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; |
Approved |
Most recent IF: 2.965; 2015 IF: 2.952 |
Call Number |
c:irua:123832 |
Serial |
3267 |
Permanent link to this record |
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Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
|
Volume |
25 |
Issue |
40 |
Pages |
27141-27150 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001076998800001 |
Publication Date |
2023-09-29 |
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; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.3; 2023 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
Permanent link to this record |
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|
Author |
Du, G.H.; Van Tendeloo, G. |
Title |
Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
393 |
Issue |
1/3 |
Pages |
64-69 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000222887700012 |
Publication Date |
2004-06-22 |
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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
145 |
Open Access |
|
Notes |
Iuap P5/01 |
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
Call Number |
UA @ lucian @ c:irua:54777 |
Serial |
3525 |
Permanent link to this record |