| Records |
| Author |
Abakumov, A.M.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.; Lobanov, M.V.; Greenblatt, M.; Croft, M.; Tsiper, E.V.; Llobet, A.; Lokshin, K.A.; Zhao, Y. |
| Title |
Synthesis, cation ordering, and magnetic properties of the (Sb1-xPbx)2(Mn1-ySby)O4 solid solutions with the Sb2MnO4-type structure |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume  |
17 |
Issue |
|
Pages |
1123-1134 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000227421300029 |
Publication Date |
2005-03-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
16 |
Open Access |
|
| Notes |
Iap V-1 |
Approved |
Most recent IF: 9.466; 2005 IF: 4.818 |
| Call Number |
UA @ lucian @ c:irua:51440 |
Serial |
3446 |
| Permanent link to this record |
| |
|
| |
| Author |
Govorov, V.A.; Abakumov, A.M.; Rozova, M.G.; Borzenko, A.G.; Vassiliev, S.Y.; Mazin, V.M.; Afanasov, M.I.; Fabritchnyi, P.B.; Tsirlina, G.A.; Antipov, E.V.; Morozova, E.N.; Gippius, A.A.; Ivanov, V.V.; Van Tendeloo, G. |
| Title |
Sn2-2xSbxFexO4 solid solutions as possible inert anode materials in aluminum electrolysis |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
17 |
Issue |
11 |
Pages |
3004-3011 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000229656000030 |
Publication Date |
2005-05-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2005 IF: 4.818 |
| Call Number |
UA @ lucian @ c:irua:59053 |
Serial |
3554 |
| Permanent link to this record |
| |
|
| |
| Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
| 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 |
| Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
| 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 |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| Call Number |
c:irua:123218 |
Serial |
3592 |
| Permanent link to this record |
| |
|
| |
| Author |
Mlinar, V.; Peeters, F.M. |
| Title |
A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
| Volume |
17 |
Issue |
35 |
Pages |
3687-3695 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000249080100013 |
Publication Date |
2007-07-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
7 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:66124 |
Serial |
3653 |
| Permanent link to this record |
| |
|
| |
| Author |
Rossell, M.D.; Abakumov, A.M.; Van Tendeloo, G.; Lomakov, M.V.; Istomin, S.Y.; Antipov, E.V. |
| Title |
Transmission electron microscopic study of the defect structure in Sr4Fe6O12+\delta compounds with variable oxygen content |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Chemistry and materials |
Abbreviated Journal |
Chem Mater |
| Volume |
17 |
Issue |
|
Pages |
4717-4726 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000231742600024 |
Publication Date |
2005-08-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2005 IF: 4.818 |
| Call Number |
UA @ lucian @ c:irua:54772 |
Serial |
3703 |
| Permanent link to this record |
| |
|
| |
| Author |
Yang, X.-Y.; Tian, G.; Chen, L.-H.; Li, Y.; Rooke, J.C.; Wei, Y.-X.; Liu, Z.-M.; Deng, Z.; Van Tendeloo, G.; Su, B.-L. |
| Title |
Well-organized zeolite nanocrystal aggregates with interconnected hierarchically micro-meso-macropore systems showing enhanced catalytic performance |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
| Volume |
17 |
Issue |
52 |
Pages |
14987-14995 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Preparation and characterization of well-organized zeolitic nanocrystal aggregates with an interconnected hierarchically micromesomacro porous system are described. Amorphous nanoparticles in bimodal aluminosilicates were directly transformed into highly crystalline nanosized zeolites, as well as acting as scaffold template. All pores on three length scales incorporated in one solid body are interconnected with each other. These zeolitic nanocrystal aggregates with hierarchically micromesomacroporous structure were thoroughly characterized. TEM images and 29Si NMR spectra showed that the amorphous phase of the initial material had been completely replaced by nanocrystals to give a micromesomacroporous crystalline zeolitic structure. Catalytic testing demonstrated their superiority due to the highly active sites and the presence of interconnected micromesomacroporosity in the cracking of bulky 1,3,5-triisopropylbenzene (TIPB) compared to traditional zeolite catalysts. This synthesis strategy was extended to prepare various zeolitic nanocrystal aggregates (ZSM-5, Beta, TS-1, etc.) with well-organized hierarchical micromesomacroporous structures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000298547300035 |
Publication Date |
2011-11-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0947-6539; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.317 |
Times cited |
61 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.317; 2011 IF: 5.925 |
| Call Number |
UA @ lucian @ c:irua:96274 |
Serial |
3913 |
| Permanent link to this record |
| |
|
| |
| Author |
Çakir, D.; Peeters, F.M. |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| 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 |
| Permanent link to this record |
| |
|
| |
| 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 |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000363193800055 |
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 |
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 |
| |
|
| |
| 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 |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
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 |
De Keersmaecker, M.; De Wael, K.; Adriaens, A. |
| Title |
Influence of the deposition method, temperature and deposition time on the corrosion inhibition of lead dodecanoate coatings deposited on lead surfaces |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Journal of solid state electrochemistry |
Abbreviated Journal |
J Solid State Electr |
| Volume |
17 |
Issue |
5 |
Pages |
1259-1269 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Electrochemical impedance measurements have been used to investigate the influence of the deposition method, including time and temperature, upon the corrosion inhibition characteristics of lead dodecanoate coatings on lead electrodes. The results were analysed using multivariate statistics and show that, in general, these easily prepared coatings are very protective against corrosion. The temperature proves to be an important parameter for the quality and the corrosion inhibition efficiency of the coating. A comparison between two different electrochemically assisted deposition methods, immersion using a reduction pretreatment and cyclic voltammetry, does not show significant differences. Using the immersion technique at room temperature, the deposition time was tested as the third influencing parameter for the corrosion inhibition efficiency of the deposited lead dodecanoate coatings. A longer deposition time of the lead into the sodium dodecanoate solution provides a layer with a somewhat higher corrosion resistance. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000320374300001 |
Publication Date |
2013-01-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1432-8488 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.316 |
Times cited |
4 |
Open Access |
|
| Notes |
; The Research Foundation-Flanders (FWO)- and Ghent University are acknowledged for the funding of this work. The authors would also like to thank Pieter van Hoe for the construction of the lead electrodes. ; |
Approved |
Most recent IF: 2.316; 2013 IF: 2.234 |
| Call Number |
UA @ admin @ c:irua:105278 |
Serial |
5663 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M. |
| Title |
Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Theory And Computation |
Abbreviated Journal |
J Chem Theory Comput |
| Volume |
17 |
Issue |
11 |
Pages |
6766-6774 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000718183600008 |
Publication Date |
2021-10-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.245 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.245 |
| Call Number |
UA @ admin @ c:irua:184676 |
Serial |
8479 |
| Permanent link to this record |
| |
|
| |
| Author |
Panin, R.V.; Shpanchenko, R.V.; Mironov, A.V.; Velikodny, Y.A.; Antipov, E.V.; Hadermann, J.; Tarnopolsky, V.A.; Yaroslavtsev, A.B.; Kaul, E.E.; Geibel, C. |
| Title |
Crystal structure, polymorphism, and properties of the new vanadyl phosphate Na4VO(PO4)2 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
16 |
Issue |
|
Pages |
1048-1055 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000220304100014 |
Publication Date |
2004-03-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
| Call Number |
UA @ lucian @ c:irua:43873 |
Serial |
577 |
| Permanent link to this record |
| |
|
| |
| Author |
Trolliard, G.; Benmechta, R.; Mercurio, D.; Lebedev, O.I. |
| Title |
The determination of the interface structure between ionocovalent compounds: the general case study of the Al2O3/ZrO2 large mis-fit system |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
| Volume |
16 |
Issue |
36 |
Pages |
3640-3650 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000240501100009 |
Publication Date |
2006-08-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
6 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:60793 |
Serial |
677 |
| Permanent link to this record |
| |
|
| |
| Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
| Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000340075700048 |
Publication Date |
2014-07-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
| Permanent link to this record |
| |
|
| |
| Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
| Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
| 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 |
23 |
Open Access |
|
| Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the 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 (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
| Permanent link to this record |
| |
|
| |
| Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
| Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000343072800042 |
Publication Date |
2014-09-05 |
| 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 |
43 |
Open Access |
|
| Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
| Permanent link to this record |
| |
|
| |
| Author |
Pelloquin, D.; Hadermann, J.; Giot, M.; Caignaert, V.; Michel, C.; Hervieu, M.; Raveau, B. |
| Title |
Novel, oxygen-deficient n=3 RP-member Sr3NdFe3O9-\delta and its topotactic derivatives |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
16 |
Issue |
|
Pages |
1715-1724 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000221345000019 |
Publication Date |
2004-04-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
24 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
| Call Number |
UA @ lucian @ c:irua:47318 |
Serial |
2381 |
| Permanent link to this record |
| |
|
| |
| Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
| Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000329926700040 |
Publication Date |
2013-12-03 |
| 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 |
47 |
Open Access |
|
| Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
| Permanent link to this record |
| |
|
| |
| Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
| Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000334602900052 |
Publication Date |
2014-03-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
| Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
| Permanent link to this record |
| |
|
| |
| Author |
Rossell, M.D.; Abakumov, A.M.; Van Tendeloo, G.; Pardo, J.A.; Santiso, J. |
| Title |
Structure and microstructure of epitaxial Sr4Fe6O13-\delta films on SrTiO3 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Chemistry and materials |
Abbreviated Journal |
Chem Mater |
| Volume |
16 |
Issue |
|
Pages |
2578-2584 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The crystal structure and the microstructure of epitaxial Sr4Fe6O13+/-delta thin films grown on a single-crystal SrTiO3 substrate by PLD have been investigated. A combination of electron diffraction and high-resolution microscopy allows us to refine the structure and to identify an incommensurate modulation in the Sr4Fe6O13+/-delta films. The incommensurate structure (q = alphaa(m)* approximate to 0.39alpha(m)*, superspace group Xmmm(alpha00)0s0) can be interpreted as an oxygen-deficient modification in the Fe2O2.5 double layers. Moreover, it is shown that the experimentally determined a component of the modulation can be used consistently to estimate the local oxygen content in the Sr4Fe6O13+/-delta films. The compound composition can therefore be described as Sr4Fe6O12+2alpha and the value alpha = 0.39 corresponds to a Sr4Fe6O12.78 composition. The misfit stress along the Sr4Fe6O13+/-delta/SrTiO3 interface is accommodated via both elastic deformation and inelastic mechanisms (misfit dislocations and 90degrees rotation twins). The present results also suggest the existence of SrFeO3 perovskite in the Sr4Fe6O13+/-delta films. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000222252300011 |
Publication Date |
2004-06-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
26 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
| Call Number |
UA @ lucian @ c:irua:54770 |
Serial |
3286 |
| Permanent link to this record |
| |
|
| |
| Author |
Lin, K.; Lebedev, O.I.; Van Tendeloo, G.; Jacobs, P.A.; Pescarmona, P.P. |
| Title |
Titanosilicate beads with hierarchical porosity : synthesis and application as epoxidation catalysts |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
| Volume |
16 |
Issue |
45 |
Pages |
13509-13518 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Porous titanosilicate beads with a diameter of 0.51.5 mm (TiSil-HPB-60) were synthesized from a preformed titanosilicate solution with a porous anion-exchange resin as template. The bead format of this material enables its straightforward separation from the reaction mixture in its application as a liquid-phase heterogeneous catalyst. The material displays hierarchical porosity (micro/mesopores) and incipient TS-1 structure building units. The titanium species are predominantly located in tetrahedral framework positions. TiSil-HPB-60 is a highly active catalyst for the epoxidation of cyclohexene with t-butyl hydroperoxide (TBHP) and aqueous H2O2. With both oxidants, TiSil-HPB-60 gave higher epoxide yields than Ti-MCM-41 and TS-1. The improved catalytic performance of TiSil-HPB-60 is mainly ascribed to the large mesopores favoring the diffusion of reagents and products to and from the titanium active sites. The epoxide yield and selectivity could be further improved by silylation of the titanosilicate beads. Importantly, TiSil-HPB-60 is a stable catalyst immune to titanium leaching, and can be easily recovered and reused in successive catalytic cycles without significant loss of activity. Moreover, TiSil-HPB-60 is active and selective in the epoxidation of a wide range of bulky alkenes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000285398400029 |
Publication Date |
2010-10-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0947-6539; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.317 |
Times cited |
38 |
Open Access |
|
| Notes |
Iap; Goa |
Approved |
Most recent IF: 5.317; 2011 IF: 5.925 |
| Call Number |
UA @ lucian @ c:irua:88153 |
Serial |
3668 |
| Permanent link to this record |
| |
|
| |
| Author |
Moro, G.; De Wael, K.; Moretto, L.M. |
| Title |
Challenges in the electrochemical (bio)sensing of non-electroactive food and environmental contaminants |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Current opinion in electrochemistry |
Abbreviated Journal |
|
| Volume |
16 |
Issue |
16 |
Pages |
57-65 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The electrochemical detection of non-electroactive contaminants can be successfully faced via the use of indirect detection strategies. These strategies can provide sensitive and selective responses often coupled with portable and user-friendly analytical tools. Indirect detection strategies are usually based on the change in the signal of an electroactive probe, induced by the presence of the target molecule at a modified electrode. This critical review aims at addressing the developments in indirect electro-sensing strategies for non-electroactive contaminants in food and environmental analysis in the last years (2017-2019). Emphasis is given to the strategy design, the electrode modifiers used and the feasibility of technological transfer. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000485814400010 |
Publication Date |
2019-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2451-9103; 2451-9111 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
4 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:159574 |
Serial |
5498 |
| Permanent link to this record |
| |
|
| |
| Author |
Elia, A.; De Wael, K.; Dowsett, M.; Adriaens, A. |
| Title |
Electrochemical deposition of a copper carboxylate layer on copper as potential corrosion inhibitor |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Journal of solid state electrochemistry |
Abbreviated Journal |
J Solid State Electr |
| Volume |
16 |
Issue |
1 |
Pages |
143-148 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Carboxylic acids and sodium carboxylates are used to protect metals against aqueous and atmospheric corrosion. In this paper, we describe the application of a layer of copper carboxylate on the surface of a copper electrode by means of cyclic voltammetry technique and tests which measure the corresponding resistance to aqueous corrosion. Unlike the soaking process, which also forms a film on the surface, the use of cyclic voltammetry allows one to follow the deposition process of the copper carboxylates onto the electrode. The modified electrodes have been characterised with infrared spectroscopy. In addition, the corrosion resistance of the film has been investigated using polarisation resistance and Tafel plot measurements. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000298651700018 |
Publication Date |
2011-01-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1432-8488 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.316 |
Times cited |
8 |
Open Access |
|
| Notes |
; Authors would like to acknowledge the Research Foundation-Flanders (FWO) for funding assistance (A. Elia is a FWO aspirant) and V. Vermeersch and S. Van Vlierberghe (Ghent University, Polymer Chemistry and Biomaterials Research Group) for the FTIR-ATR measurements. ; |
Approved |
Most recent IF: 2.316; 2011 IF: 2.131 |
| Call Number |
UA @ admin @ c:irua:89618 |
Serial |
5588 |
| Permanent link to this record |
| |
|
| |
| Author |
Ciocarlan, R.-G.; Blommaerts, N.; Lenaerts, S.; Cool, P.; Verbruggen, S.W. |
| Title |
Recent trends in plasmon‐assisted photocatalytic CO₂ reduction |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Chemsuschem |
Abbreviated Journal |
|
| Volume |
16 |
Issue |
5 |
Pages |
e202201647-25 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA) |
| Abstract |
Direct photocatalytic reduction of CO2 has become an highly active field of research. It is thus of utmost importance to maintain an overview of the various materials used to sustain this process, find common trends, and, in this way, eventually improve the current conversions and selectivities. In particular, CO2 photoreduction using plasmonic photocatalysts under solar light has gained tremendous attention, and a wide variety of materials has been developed to reduce CO2 towards more practical gases or liquid fuels (CH4, CO, CH3OH/CH3CH2OH) in this manner. This Review therefore aims at providing insights in current developments of photocatalysts consisting of only plasmonic nanoparticles and semiconductor materials. By classifying recent studies based on product selectivity, this Review aims to unravel common trends that can provide effective information on ways to improve the photoreduction yield or possible means to shift the selectivity towards desired products, thus generating new ideas for the way forward. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000926901300001 |
Publication Date |
2023-01-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.4 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 8.4; 2023 IF: 7.226 |
| Call Number |
UA @ admin @ c:irua:193633 |
Serial |
7335 |
| 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 |
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| Corporate Author |
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Thesis |
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| 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 |
Corbel, G.; Attfield, J.P.; Hadermann, J.; Abakumov, A.M.; Alekseeva, A.M.; Rozova, M.G.; Antipov, E.V. |
| Title |
Anion rearrangements in fluorinated Nd2CuO3.5 |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
15 |
Issue |
|
Pages |
189-195 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000180368000029 |
Publication Date |
2003-01-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
9 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2003 IF: 4.374 |
| Call Number |
UA @ lucian @ c:irua:40348 |
Serial |
123 |
| Permanent link to this record |
| |
|
| |
| Author |
Lazoryak, B.I.; Baryshnikova, O.V.; Stefanovich, S.Y.; Malakho, A.P.; Morozov, V.A.; Belik, A.A.; Leonidov, I.A.; Leonidova, O.N.; Van Tendeloo, G. |
| Title |
Ferroelectric and ionic-conductive properties of nonlinear-optical vanadate, Ca9Bi(VO4)7 |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
15 |
Issue |
15 |
Pages |
3003-3010 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Structural, chemical, and physical properties of whitlockite-type Ca9Bi(VO4)(7) were studied by X-ray powder diffraction (XRD), electron diffraction (ED), second-harmonic generation (SHG), thermogravimetry, differential scanning calorimetry, dielectric, and electrical-conductivity measurements. A new phase-transition of the ferroelectric type was found in Ca9Bi(VO4)(7) with a transition temperature, T-c of 1053 +/- 3 K. The polar phase, beta-Ca9Bi(VO4)(7), is stable below T-c down to at least 160 K. The centrosymmetric beta'-phase is stable above T-c up to 1273 +/- 5 K. Above 1273 K, it decomposes to give BiVO4 and whitlockite-type solid solutions of Ca9+1.5xBi1-x(VO4)(7). The beta<---->beta' phase transition is reversible and of second order. Electrical conductivity of beta'-Ca9Bi(VO4)(7) is rather high (sigma = 0.6 x 10(-3) S/cm at 1200 K) and obeys the Arrhenius law with an activation energy of 1.0 eV. Structure parameters of Ca9Bi(VO4)(7) are refined by the Rietveld method from XRD data measured at room temperature (space group R3c; Z = 6; a = 10.8992(1) Angstrom, c = 38.1192(4) Angstrom, and V = 3921.6(1) Angstrom(3); R-wp = 3.06% and R-p = 2.36%). Bi3+ ions together with Ca2+ ions are statistically distributed among the M1, M2, M3, and M5 sites. Ca9Bi(VO4)(7) has a SHG efficiency of about 140 times that of quartz. Through the powder SHG measurements, we estimated the nonlinear optical susceptibility, Digital, at about 6.1-7.2 pm/V. This value for Ca9Bi(VO4)(7) is comparable with that for known nonlinear optical materials such as LiNbO3 and LiTaO3. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000184379900024 |
Publication Date |
2003-07-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
51 |
Open Access |
|
| Notes |
Iup V-1; Dwtc |
Approved |
Most recent IF: 9.466; 2003 IF: 4.374 |
| Call Number |
UA @ lucian @ c:irua:103284 |
Serial |
1179 |
| Permanent link to this record |
| |
|
| |
| Author |
Proost, J.; Blaffart, F.; Turner, S.; Idrissi, H. |
| Title |
On the Origin of Damped Electrochemical Oscillations at Silicon Anodes (Revisited) |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
| Volume |
15 |
Issue |
14 |
Pages |
3116-3124 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Electrochemical oscillations accompanying the formation of anodic silica have been shown in the past to be correlated with rather abrupt changes in the mechanical stress state of the silica film, commonly associated with some kind of fracture or porosification of the oxide. To advance the understanding on the origin of such oscillations in fluoride-free electrolytes, we have revisited a seminal experiment reported by Lehmann almost two decades ago. We thereby demonstrate that the oscillations are not stress-induced, and do not originate from a morphological transformation of the oxide in the course of anodisation. Alternatively, the mechanical features accompanying the oscillations can be explained by a partial relaxation of the field-induced electrostrictive stress. Furthermore, our observations suggest that the oscillation mechanism more likely results from a periodic depolarisation of the anodic silica. |
| 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 |
000342770500029 |
Publication Date |
2014-08-27 |
| 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 |
5 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.075; 2014 IF: 3.419 |
| Call Number |
UA @ lucian @ c:irua:121086 |
Serial |
2444 |
| Permanent link to this record |
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| |
| Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
| Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000325400600045 |
Publication Date |
2013-09-05 |
| Series Editor |
|
Series Title |
|
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 |
9 |
Open Access |
|
| Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
| Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
| Permanent link to this record |
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|
| |
| Author |
Linssen, T.; Cassiers, K.; Cool, P.; Lebedev, O.; Whittaker, A.; Vansant, E.F. |
| Title |
Physicochemical and structural characterization of mesoporous aluminosilicates synthesized from leached saponite with additional aluminum incorporation |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| Volume |
15 |
Issue |
25 |
Pages |
4863-4873 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
| Abstract |
A thorough investigation was performed on the physical (mechanical, thermal, and hydrothermal stability) and chemical (ion exchange capacity and silanol number) characteristics of aluminosilicate FSMs, synthesized via a new successful short-time synthesis route using leached saponite and a low concentration of CTAB. Moreover, the influence of an additional Al incorporation, utilizing different aluminum sources, on the structure of the FSM derived from saponite is studied. A mesoporous aluminosilicate with a low Si/Al ratio of 12.8 is synthesized, and still has a very large surface area of 1130 m(2)/g and pore volume of 0.92 cm(3)/g. The aluminum-containing samples all have a high cation exchange capacity of around 1 mmol/9 while they still have a silanol number of about 0.9 OH/nm(2); both characteristics being interesting for high-yield postsynthesis modification reactions. Finally, a study is performed on the transformation of the aluminosilicates into their Bronsted acid form via the exchange with ammonium ions and a consecutive heat treatment. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000187250800026 |
Publication Date |
2003-12-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.466 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 9.466; 2003 IF: 4.374 |
| Call Number |
UA @ lucian @ c:irua:103265 |
Serial |
2618 |
| Permanent link to this record |
