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Records |
Links |
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Author |
Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
17 |
Pages |
10218-10224 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state. |
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Wos |
000641719700001 |
Publication Date |
2021-04-15 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:178252 |
Serial |
7043 |
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Permanent link to this record |
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Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
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Wos |
000697364300001 |
Publication Date |
2021-09-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
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Permanent link to this record |
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Author |
Demirkol, Ö.; Sevik, C.; Demiroğlu, I. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
24 |
Issue |
12 |
Pages |
7430-7441 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation. |
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Wos |
000766791000001 |
Publication Date |
2022-02-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.3 |
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Call Number |
UA @ admin @ c:irua:187184 |
Serial |
7164 |
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Permanent link to this record |
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Author |
Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
High-throughput analysis of tetragonal transition metal Xenes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
24 |
Issue |
48 |
Pages |
29406-29412 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures. |
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Wos |
000892446100001 |
Publication Date |
2022-11-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.3 |
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Call Number |
UA @ admin @ c:irua:192762 |
Serial |
7310 |
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Permanent link to this record |
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Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
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Volume |
11 |
Issue |
33 |
Pages |
11185-11194 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. |
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Wos |
001041124900001 |
Publication Date |
2023-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.4 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
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Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
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Permanent link to this record |
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Author |
Luo, Y.; He, Y.; Ding, Y.; Zuo, L.; Zhong, C.; Ma, Y.; Sun, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Defective biphenylene as high-efficiency hydrogen evolution catalysts |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
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Volume |
63 |
Issue |
2 |
Pages |
1136-1141 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of -0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of -3.08 A cm(-2), also surpassing that of Pt. Furthermore, we find the preference for the Volmer-Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
001143581300001 |
Publication Date |
2023-12-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.6 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.6; 2023 IF: 4.857 |
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Call Number |
UA @ admin @ c:irua:202780 |
Serial |
9018 |
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Permanent link to this record |
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Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
25 |
Issue |
40 |
Pages |
27141-27150 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2023 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
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Permanent link to this record |
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Author |
Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Interface thermal conductivities induced by van der Waals interactions |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
26 |
Issue |
5 |
Pages |
4047-4051 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. |
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Place of Publication |
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Wos |
001142323400001 |
Publication Date |
2024-01-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:202795 |
Serial |
9050 |
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Permanent link to this record |
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Author |
Gogoi, A.; Neyts, E.C.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
26 |
Issue |
13 |
Pages |
10265-10272 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC) |
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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. |
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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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Language |
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Wos |
001186465400001 |
Publication Date |
2024-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:204792 |
Serial |
9168 |
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Permanent link to this record |
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Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000323520600029 |
Publication Date |
2013-07-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
|
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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|
Language |
|
Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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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 |
6 |
Open Access |
|
|
|
Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
|
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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|
Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000408671600026 |
Publication Date |
2017-08-01 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
|
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
687 |
Issue |
|
Pages |
188-193 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
000412453700030 |
Publication Date |
2017-09-06 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
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|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
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|
Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
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Permanent link to this record |
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Author |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Ionized water confined in graphene nanochannels |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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|
Volume |
21 |
Issue |
18 |
Pages |
9285-9295 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000472922500028 |
Publication Date |
2019-03-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
UA @ admin @ c:irua:161377 |
Serial |
5419 |
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Permanent link to this record |
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Author |
Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Atomic level mechanisms of graphene healing by methane-based plasma radicals |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
FlatChem |
Abbreviated Journal |
FlatChem |
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Volume |
39 |
Issue |
|
Pages |
100506 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000990342500001 |
Publication Date |
2023-04-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
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ISSN |
2452-2627 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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|
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially 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: 6.2; 2023 IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:197442 |
Serial |
8813 |
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Permanent link to this record |
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Author |
Leadley, D.R.; Nicholas, R.J.; Singleton, J.; Xu, W.; Peeters, F.M.; Devreese, J.T.; van Bockstal, L.; Herlach, F.; Perenboom, J.A.A.J.; Harris, J.J.; Foxon, C.T. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Disappearance of magnetophonon resonance at high magnetic fields in GaAs-GaAlAs heterojunctions |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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Volume |
305 |
Issue |
|
Pages |
327-331 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994ND67400061 |
Publication Date |
2002-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0039-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.925 |
Times cited |
1 |
Open Access |
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Notes |
|
Approved |
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|
Call Number |
UA @ lucian @ c:irua:9280 |
Serial |
728 |
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Permanent link to this record |
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Author |
Shi, J.M.; Peeters, F.M.; Devreese, J.T. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Resonant bound bipolarons in a superlattice in a high magnetic field |
Type |
A1 Journal article |
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Year |
1996 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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Volume |
361/362 |
Issue |
|
Pages |
397-400 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
A1996UZ03300096 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0039-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
1.925 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
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Call Number |
UA @ lucian @ c:irua:15816 |
Serial |
2884 |
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Permanent link to this record |
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Author |
Shi, J.M.; Peeters, F.M.; Devreese, J.T. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Transition energies of D- centers in a superlattice |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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Volume |
305 |
Issue |
|
Pages |
220-224 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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Address |
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
A1994ND67400039 |
Publication Date |
2002-10-18 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0039-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.925 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:9272 |
Serial |
3698 |
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Permanent link to this record |
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Author |
Thomassen, G.; Van Dael, M.; You, F.; Van Passel, S. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
A multi-objective optimization-extended techno-economic assessment : exploring the optimal microalgal-based value chain |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
21 |
Issue |
21 |
Pages |
5945-5959 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
The use of fossil-based products induces a large environmental burden. To lighten this burden, green technologies are required that can replace their fossil-based counterparts. To enable the development of economically viable green technologies, an optimization towards both economic and environmental objectives is required. To perform this multi-objective optimization (MOO), the environmental techno-economic assessment (ETEA) methodology is extended towards a MOO-extended ETEA. The development of this MOO-extended ETEA is the main objective of this manuscript. As an example of a green technology, the concept of microalgae biorefineries is used as a case study to illustrate the MOO-extended ETEA. According to the results, all optimal value chains include open pond cultivation, a membrane for medium recycling and spray drying. The optimal economic value chain uses Nannochloropsis sp. in a one-stage cultivation to produce fish larvae feed, while the optimal environmental design uses Dunaliella salina or Haematococcus pluvialis to produce carotenoids and fertilizer or energy products, by means of anaerobic digestion or gasification. The crucial parameters for both environmental and economic feasibility are the content, price and reference impact of the main end product, the growth parameters and the biomass and carotenoid recovery efficiency alongside the different process steps. By identifying the economic and environmentally optimal algal-based value chain and the crucial drivers, the MOO-extended ETEA provides insights on how algae-based value chains can be developed in the most economic and environmentally-friendly way. For example, the inclusion of a medium recycling step to lower the water and salt consumption is required in all Pareto-optimal scenarios. Another major insight is the requirement of high-value products such as carotenoids or specialty food to obtain and economically and environmentally feasible algal-based value chain. Due to the modular nature of the MOO-extended ETEA, multiple processes can be included or excluded from the superstructure. Although this case study is limited to current microalgae biorefinery technologies, the MOO-extended ETEA can also be used to assess the economic and environmental effect of more innovative technologies. This way, the MOO-extended ETEA provides a methodology to assess the economic and environmental potential of innovative green technologies and shorten their time-to-market. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000493077100016 |
Publication Date |
2019-10-01 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.125 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 9.125 |
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|
Call Number |
UA @ admin @ c:irua:164296 |
Serial |
6230 |
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Permanent link to this record |
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Author |
Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
An integrated techno-sustainability assessment (TSA) framework for emerging technologies |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
|
|
Volume |
23 |
Issue |
4 |
Pages |
1700-1715 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
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|
Abstract |
A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored. |
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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 |
|
Editor |
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Language |
|
Wos |
000629630600018 |
Publication Date |
2021-02-10 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.125 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 9.125 |
|
|
Call Number |
UA @ admin @ c:irua:175716 |
Serial |
6931 |
|
Permanent link to this record |
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Author |
Wittner, N.; Vasilakou, K.; Broos, W.; Vlaeminck, S.E.; Nimmegeers, P.; Cornet, I. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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|
Title |
Investigating the technical and economic potential of solid-state fungal pretreatment at nonsterile conditions for sugar production from poplar wood |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Industrial and engineering chemistry research |
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
1-11 |
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Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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|
Abstract |
Pretreatment is crucial for the conversion of lignocellulose to biofuels. Unlike conventional chemical/physicochemical methods, fungal pretreatment uses white-rot fungi and mild reaction conditions. However, challenges, including substrate sterilization, long duration, and low sugar yields associated with this method, contribute to lower techno-economic performance, an aspect that has rarely been investigated. This study aimed to evaluate the feasibility of fungal pretreatment of nonsterilized poplar wood. Various factors, including inoculum types, fermentation supplements, and cultivation methods, were investigated to optimize the process. A techno-economic assessment of the optimized processes was performed at a full biorefinery scale. The scenario using nonsterilized wood as a substrate, precolonized wood as an inoculum, and a 4 week pretreatment showed a 14.5% reduction in sugar production costs (€2.15/kg) compared to using sterilized wood. Although the evaluation of nonsterilized wood pretreatment showed promising cost reductions, fungal pretreatment remained more expensive than conventional methods due to the significant capital investment required. |
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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 |
|
Editor |
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Language |
|
Wos |
001102138000001 |
Publication Date |
2023-10-25 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0888-5885; 1520-5045 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
4.2 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 24.04.2024 |
|
|
Notes |
|
Approved |
Most recent IF: 4.2; 2023 IF: 2.843 |
|
|
Call Number |
UA @ admin @ c:irua:200155 |
Serial |
8891 |
|
Permanent link to this record |
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Author |
Hadermann, J.; Pérez, O.; Créon, N.; Michel, C.; Hervieu, M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title |
The (3 + 2)D structure of oxygen deficient LaSrCuO3.52 |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
17 |
Issue |
22 |
Pages |
2344-2350 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000247349400020 |
Publication Date |
2007-04-18 |
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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 |
Supergmr:Hprn-Ct-2000-0021 |
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:64749 c:irua:64749 |
Serial |
13 |
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Permanent link to this record |
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Author |
He, Z.B.; Deng, G.; Tian, H.; Xu, Q.; Van Tendeloo, G. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
90° Rotation of orbital stripes in bilayer manganite PrCa2Mn2O7 studied by in situ transmission electron microscopy |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
|
|
Volume |
200 |
Issue |
|
Pages |
287-293 |
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|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
We present an in situ transmission electron microscopy study on the half-doped bilayer manganite PrCa2Mn2O7 to reveal the rotation process of the orbital stripes. Between the reported initial and final ordering phases, we identified an intermediate state with two sets of satellite spots to bridge the 90° rotation of the orbital stripes. Furthermore, we determined that the rotation of the orbital stripes does not always occur. Some restricted conditions for the orbital rotation to occur were found and reasons are discussed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000317158000043 |
Publication Date |
2013-02-08 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
Countatoms |
Approved |
Most recent IF: 2.299; 2013 IF: 2.200 |
|
|
Call Number |
UA @ lucian @ c:irua:106183 |
Serial |
20 |
|
Permanent link to this record |
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|
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Author |
Tyablikov, O.A.; Batuk, D.; Tsirlin, A.A.; Batuk, M.; Verchenko, V.Y.; Filimonov, D.S.; Pokholok, K.V.; Sheptyakov, D.V.; Rozova, M.G.; Hadermann, J.; Antipov, E.V.; Abakumov, A.M.; |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title |
{110}-Layered B-cation ordering in the anion-deficient perovskite Pb2.4Ba2.6Fe2Sc2TiO13 with the crystallographic shear structure |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
Dalton T |
|
|
Volume |
44 |
Issue |
44 |
Pages |
10753-10762 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
A novel anion-deficient perovskite-based compound, Pb2.4Ba2.6Fe2Sc2TiO13, was synthesized via the citrate-based route. This compound is an n = 5 member of the A(n)B(n)O(3n-2) homologous series with unit-cell parameters related to the perovskite subcell a(p) approximate to 4.0 angstrom as a(p)root 2 x a(p) x 5a(p)root 2. The crystal structure of Pb2.4Ba2.6Fe2Sc2TiO13 consists of quasi-2D perovskite blocks with a thickness of three octahedral layers separated by the 1/2[110]((1) over bar 01)(p) crystallographic shear (CS) planes, which are parallel to the {110} plane of the perovskite subcell. The CS planes transform the corner-sharing octahedra into chains of edge-sharing distorted tetragonal pyramids. Using a combination of neutron powder diffraction, Fe-57 Mossbauer spectroscopy and atomic resolution electron energy-loss spectroscopy we demonstrate that the B-cations in Pb2.4Ba2.6Fe2Sc2TiO13 are ordered along the {110} perovskite layers with Fe3+ in distorted tetragonal pyramids along the CS planes, Ti4+ preferentially in the central octahedra of the perovskite blocks and Sc3+ in the outer octahedra of the perovskite blocks. Magnetic susceptibility and Mossbauer spectroscopy indicate a broadened magnetic transition around T-N similar to 45 K and the onset of local magnetic fields at low temperatures. The magnetic order is probably reminiscent of that in other A(n)B(n)O(3n-2) homologues, where G-type AFM order within the perovskite blocks has been observed. |
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|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000355701000026 |
Publication Date |
2015-01-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1477-9226;1477-9234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.029 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.029; 2015 IF: 4.197 |
|
|
Call Number |
c:irua:127001 |
Serial |
22 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Tendeloo, G.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Advanced electron microscopy and its possibilities to solve complex structures: application to transition metal oxides |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
19 |
Issue |
18 |
Pages |
2660-2670 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
Design and optimization of materials properties can only be performed through a thorough knowledge of the structure of the compound. In this feature article we illustrate the possibilities of advanced electron microscopy in materials science and solid state chemistry. The different techniques are briefly discussed and several examples are given where the structures of complex oxides, often with a modulated structure, have been solved using electron microscopy. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000265740600002 |
Publication Date |
2009-02-04 |
|
|
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 |
9 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:77065 |
Serial |
68 |
|
Permanent link to this record |
|
|
|
|
Author |
Sun, M.; Rousse, G.; Abakumov, A.M.; Van Tendeloo, G.; Sougrati, M.-T.; Courty, M.; Doublet, M.-L.; Tarascon, J.-M. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
An oxysulfate Fe2O(SO4)2 electrode for sustainable Li-based batteries |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
|
Volume |
136 |
Issue |
36 |
Pages |
12658-12666 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
High-performing Fe-based electrodes for Li-based batteries are eagerly pursued because of the abundance and environmental benignity of iron, with especially great interest in polyanionic compounds because of their flexibility in tuning the Fe3+/Fe2+ redox potential. We report herein the synthesis and structure of a new Fe-based oxysulfate phase, Fe2O(SO4)(2), made at low temperature from abundant elements, which electrochemically reacts with nearly 1.6 Li atoms at an average voltage of 3.0 V versus Li+/Li, leading to a sustained reversible capacity of similar to 125 mAh/g. The Li insertiondeinsertion process, the first ever reported in any oxysulfate, entails complex phase transformations associated with the position of iron within the FeO6 octahedra. This finding opens a new path worth exploring in the quest for new positive electrode materials. |
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Address |
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000341544600029 |
Publication Date |
2014-08-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.858 |
Times cited |
11 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 13.858; 2014 IF: 12.113 |
|
|
Call Number |
UA @ lucian @ c:irua:119906 |
Serial |
96 |
|
Permanent link to this record |
|
|
|
|
Author |
Tobías, G.; Beltrán-Porter, D.; Lebedev, O.I.; Van Tendeloo, G.; Rodríguez-Carvajal, J.; Fuertes, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Anion ordering and defect structure in Ruddlesden-Popper strontium niobium oxynitrides |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
|
|
Volume |
43 |
Issue |
25 |
Pages |
8010-8017 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
|
|
|
Language |
|
Wos |
000225717700020 |
Publication Date |
2004-12-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.857 |
Times cited |
31 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.857; 2004 IF: 3.454 |
|
|
Call Number |
UA @ lucian @ c:irua:54873 |
Serial |
120 |
|
Permanent link to this record |
|
|
|
|
Author |
Abakumov, A.M.; Hadermann, J.; Van Tendeloo, G.; Shpanchenko, R.V.; Oleinikov, P.N.; Antipov, E.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Anion ordering in fluorinated La2CuO4 |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
|
|
Volume |
142 |
Issue |
|
Pages |
311-322 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000078597400024 |
Publication Date |
2002-10-07 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.299 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.299; 1999 IF: 1.547 |
|
|
Call Number |
UA @ lucian @ c:irua:29277 |
Serial |
121 |
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Permanent link to this record |
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|
|
|
Author |
Corbel, G.; Attfield, J.P.; Hadermann, J.; Abakumov, A.M.; Alekseeva, A.M.; Rozova, M.G.; Antipov, E.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
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 |
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|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
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 |
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Permanent link to this record |
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|
|
Author |
Casavola, M.; van Huis, M.A.; Bals, S.; Lambert, K.; Hens, Z.; Vanmaekelbergh, D. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Anisotropic cation exchange in PbSe/CdSe core/shell nanocrystals of different geometry |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
24 |
Issue |
2 |
Pages |
294-302 |
|
|
Keywords ![sorted by Keywords field, ascending order (up)](img/sort_asc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
We present a study of Cd2+-for-Pb2+ exchange in PbSe nanocrystals (NCs) with cube, star, and rod shapes. Prolonged temperature-activated cation exchange results in PbSe/CdSe heterostructured nanocrystals (HNCs) that preserve their specific overall shape, whereas the PbSe core is strongly faceted with dominance of {111} facets. Hence, cation exchange proceeds while the Se anion lattice is preserved, and well-defined {111}/{111} PbSe/CdSe interfaces develop. Interestingly, by quenching the reaction at different stages of the cation exchange new structures have been isolated, such as coreshell nanorods, CdSe rods that contain one or two separated PbSe dots and fully zinc blende CdSe nanorods. The crystallographically anisotropic cation exchange has been characterized by a combined HRTEM/HAADF-STEM study of heterointerface evolution over reaction time and temperature. Strikingly, Pb and Cd are only intermixed at the PbSe/CdSe interface. We propose a plausible model for the cation exchange based on a layer-by-layer replacement of Pb2+ by Cd2+ enabled by a vacancy-assisted cation migration mechanism. |
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Address |
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000299367500008 |
Publication Date |
2011-11-17 |
|
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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 |
136 |
Open Access |
|
|
|
Notes |
Esteem 026019 |
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
|
|
Call Number |
UA @ lucian @ c:irua:94211 |
Serial |
124 |
|
Permanent link to this record |