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Records |
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Author |
Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. |
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Title |
DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume  |
125 |
Issue |
34 |
Pages |
18673-18683 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000693413400013 |
Publication Date |
2021-08-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:181538 |
Serial |
7805 |
| Permanent link to this record |
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Author |
Korkmaz, Y.A.; Bulutay, C.; Sevik, C. |
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Title |
k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
13 |
Pages |
7439-7450 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers. |
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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 |
000639044400045 |
Publication Date |
2021-03-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:178264 |
Serial |
8136 |
| Permanent link to this record |
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Author |
Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
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Title |
Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
126 |
Issue |
6 |
Pages |
064304,1-15 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Publisher |
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Place of Publication |
New York, N.Y. |
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Language |
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Wos |
000244250200008 |
Publication Date |
2007-02-09 |
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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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2007 IF: 3.044 |
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Call Number |
UA @ lucian @ c:irua:63628 |
Serial |
3381 |
| Permanent link to this record |
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Author |
Janssens, K.; van der Snickt, G.; Alfeld, M.; Noble, P.; van Loon, A.; Delaney, J.; Conover, D.; Zeibel, J.; Dik, J. |
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Title |
Rembrandt's 'Saul and David' (c. 1652) : use of multiple types of smalt evidenced by means of non-destructive imaging |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Microchemical journal |
Abbreviated Journal |
Microchem J |
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Volume |
126 |
Issue |
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Pages |
515-523 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The painting Saul and David, considered to date from c. 1652 and previously attributed to Rembrandt van Rijn and/or his studio, is a complex work of art that has been recently subjected to intensive investigation and conservation treatment. The goal of the research was to give insight into the painting's physical construction and condition in preparation for conservation treatment. It was also anticipated that analysis would shed light on authenticity questions and Rembrandt's role in the creation of the painting. The painting depicts the Old Testament figures of King Saul and David. At left is Saul, seated, holding a spear and wiping a tear from his eye with a curtain. David kneels before him at the right playing his harp. In the past, the large sections with the life-size figures were cut apart and later reassembled. A third piece of canvas was added to replace a missing piece of canvas above the head of David. As part of the investigation into the authenticity of the curtain area, a number of paint micro samples were examined with LM and SEM-EDX. Given that the earth, smalt and lake pigments used in the painting could not be imaged with traditional imaging techniques, the entire painting was also examined with state of the art non-destructive imaging techniques. Special attention was devoted to the presence of cobalt-containing materials, specifically the blue glass pigment smalt considered characteristic for the late Rembrandt. A combination of quantitative electron microprobe analysis and macroscopic X-ray fluorescence scanning revealed that three types of cobalt-containing materials are present in the painting. The first type is a cobalt drier that was found in the overpaint used to cover up the canvas inset and the joins that were added in the 19th century. The other two Co-containing materials are part of the original paint used by Rembrandt and comprise two varieties of smalt, a K-rich glass pigment that derives its gray-blue color by doping with Co-ions. Smalt paint with a higher Ni content (NiO:CoO ratio of around 1:4) was used to depict the blue stripes in Saul's colorful turban, while smalt with a lower Ni content was employed (NiO:CoO ratio of around 1:5) for the broad expanses of Saul's garments. The presence of two types of smalt not only supports the recent re-attribution of the painting to Rembrandt, but also that the picture was painted in two phases. Saul's dark red garment is painted in a rough, “loose” manner and the now discolored smalt-rich layer was found to have been partially removed during a past restoration treatment/s. In contrast, the blue-green smalt in the turban is much better preserved and provides a colorful accent. While the use of different types of smalt in a Rembrandt painting has been previously identified using quantitative EDX analysis of paint cross-sections, to the best of our knowledge this is the first time such a distinction has been observed in a 17th-century painting using non-destructive imaging techniques. In addition to the XRF-based non-invasive elemental mapping, hyperspectral imaging in the visual to near-infrared (VNIR) region was also carried out. (C) 2016 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000373647500063 |
Publication Date |
2016-01-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0026-265x; 0026-265x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.034 |
Times cited |
18 |
Open Access |
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Notes |
; This research is part of the ReVisualising late Rembrandt: Developing and Applying New Imaging Techniques research project, supported by the Science4Arts research program of the Netherlands Organisation for Scientific Research (NWO, The Hague, NL, ReVisRembrandt project) and the National Science Foundation (NSF, Washington DC, USA, award 1041827). We would like to thank colleagues of the Mauritshuis (The Hague, NL) and the Dutch Cultural Heritage Agency (RCE) in Rijswijk, NL for their support and assistance during the scanning of the Saul and David painting. The GOA project “SOLARPAINT” (University of Antwerp) and the Fund Baillet Latour (Brussels, B) are acknowledged for financial support to GvdS and KJ. We also like to acknowledge the help of Eliza Longhini and Stijn Legrand during some of the XRF scanning stages. ; |
Approved |
Most recent IF: 3.034 |
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Call Number |
UA @ admin @ c:irua:133258 |
Serial |
5813 |
| Permanent link to this record |
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Author |
Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D. |
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Title |
Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
3 |
Pages |
1513-1522 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000744909200001 |
Publication Date |
2022-01-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
12 |
Open Access |
OpenAccess |
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Notes |
H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB |
Approved |
Most recent IF: 3.7 |
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Call Number |
EMAT @ emat @c:irua:185454 |
Serial |
6953 |
| Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Physical Chemistry A |
Abbreviated Journal |
J Phys Chem A |
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Volume |
126 |
Issue |
20 |
Pages |
3080-3089 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures. |
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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 |
000804119800003 |
Publication Date |
2022-05-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1089-5639; 1520-5215 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.9 |
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Call Number |
UA @ admin @ c:irua:189023 |
Serial |
7146 |
| Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
34 |
Pages |
14460-14469 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment |
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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 |
000859545200001 |
Publication Date |
2022-08-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:191469 |
Serial |
7268 |
| Permanent link to this record |
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Author |
dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. |
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Title |
Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
126 |
Issue |
45 |
Pages |
19519-19531 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues. |
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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 |
000883021700001 |
Publication Date |
2022-11-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
10 |
Open Access |
Not_Open_Access |
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Notes |
The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . |
Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:192104 |
Serial |
7311 |
| Permanent link to this record |
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Author |
Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. |
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Title |
Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
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Volume |
127 |
Issue |
11 |
Pages |
5395-5407 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000971346700001 |
Publication Date |
2023-03-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:196071 |
Serial |
8525 |
| Permanent link to this record |
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Author |
Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S. |
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Title |
Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
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Volume |
127 |
Issue |
20 |
Pages |
9725-9734 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies. |
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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 |
000991752700001 |
Publication Date |
2023-05-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
2 |
Open Access |
OpenAccess |
| |
Notes |
Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ; |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
| |
Call Number |
EMAT @ emat @c:irua:196971 |
Serial |
8793 |
| Permanent link to this record |
| |
|
| |
|
Author |
Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. |
| |
Title |
Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
| |
Volume |
127 |
Issue |
48 |
Pages |
23400-23411 |
| |
Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
| |
Abstract |
CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. |
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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 |
001116862000001 |
Publication Date |
2023-12-07 |
| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
| |
Call Number |
EMAT @ emat @c:irua:202124 |
Serial |
8985 |
| Permanent link to this record |
| |
|
| |
|
Author |
Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. |
| |
Title |
Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
| |
Volume |
127 |
Issue |
47 |
Pages |
23023-23033 |
| |
Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
| |
Abstract |
In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. |
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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 |
001111637100001 |
Publication Date |
2023-11-30 |
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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 |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
| |
Call Number |
EMAT @ emat @c:irua:201671 |
Serial |
8974 |
| Permanent link to this record |
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| |
|
Author |
Gál, Z.A.; Rutt, O.J.; Smura, C.F.; Overton, T.P.; Barrier, N.; Clarke, S.J.; Hadermann, J. |
| |
Title |
Structural chemistry and metamagnetism of an homologous series of layered manganese oxysulfides |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
128 |
Issue |
26 |
Pages |
8530-8540 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
|
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Address |
|
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
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Language |
|
Wos |
000238590000040 |
Publication Date |
2006-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
|
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Series Volume |
|
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 |
39 |
Open Access |
|
| |
Notes |
Iap V-1 |
Approved |
Most recent IF: 13.858; 2006 IF: 7.696 |
| |
Call Number |
UA @ lucian @ c:irua:60030 |
Serial |
3225 |
| Permanent link to this record |
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Author |
De Beule, C.; Saniz, R.; Partoens, B. |
| |
Title |
Crystalline topological states at a topological insulator junction |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
| |
Volume |
128 |
Issue |
128 |
Pages |
144-151 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum. |
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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 |
000472693100013 |
Publication Date |
2018-01-31 |
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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 |
|
Series Issue |
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Edition |
|
| |
ISSN |
0022-3697 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
2.059 |
Times cited |
|
Open Access |
|
| |
Notes |
; ; |
Approved |
Most recent IF: 2.059 |
| |
Call Number |
UA @ admin @ c:irua:161391 |
Serial |
5385 |
| Permanent link to this record |
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Author |
Pauwels, D.; Geboes, B.; Hereijgers, J.; Choukroun, D.; De Wael, K.; Breugelmans, T. |
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Title |
The application of an electrochemical microflow reactor for the electrosynthetic aldol reaction of acetone to diacetone alcohol |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemical engineering research and design |
Abbreviated Journal |
Chem Eng Res Des |
| |
Volume |
128 |
Issue |
|
Pages |
205-213 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP); Applied Electrochemistry & Catalysis (ELCAT) |
| |
Abstract |
The design and application of an electrochemical micro-flow reactor for the aldol reaction of acetone to diacetone alcohol (DAA) is reported. The modular reactor could be readily disassembled and reassembled to change the electrodes, incorporate a membrane and remove possible obstructions. The productivity and efficiency was quantified. Using a platinum deposit as electrocatalyst or an inert glassy carbon electrode as working electrode, the maximum obtainable equilibrium concentration of ±15 m% was reached after a single pass up to a flow rate of 8 ml min−1, yielding 0.57 g min−1 DAA (3.46 mmol cm−3 min−1) at an efficiency of 0.33 g C−1 on platinum and 0.50 g min−1 (3.04 mmol cm−3 min−1) at 1.20 g C−1 on glassy carbon. Note that no optimisation studies have been made in the present paper. |
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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 |
000424736500018 |
Publication Date |
2017-10-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0263-8762 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.538 |
Times cited |
2 |
Open Access |
|
| |
Notes |
; The authors would like to thank Bert De Mot for assisting with the measurements. Jonas Hereijgers greatly acknowledges the Research Foundation – Flanders (FWO) for support through a Post-Doctoral grant (12Q8817N). ; |
Approved |
Most recent IF: 2.538 |
| |
Call Number |
UA @ admin @ c:irua:146943 |
Serial |
5871 |
| Permanent link to this record |
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Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
| |
Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
| |
Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
| |
Abstract |
Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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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 |
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Publication Date |
2024-05-30 |
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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 |
1932-7447 |
ISBN |
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Additional Links |
|
| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
| |
Notes |
H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
| |
Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
| Permanent link to this record |
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Author |
Hyett, G.; Barrier, N.; Clarke, S.J.; Hadermann, J. |
| |
Title |
Topotactic oxidative and reductive control of the structures and properties of layered manganese oxychalcogenides |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
129 |
Issue |
36 |
Pages |
11192-11201 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000249372400055 |
Publication Date |
2007-08-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0002-7863;1520-5126; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
13.858 |
Times cited |
12 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 13.858; 2007 IF: 7.885 |
| |
Call Number |
UA @ lucian @ c:irua:65592 |
Serial |
3680 |
| Permanent link to this record |
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Author |
Tran, M.L.; Centeno, S.P.; Hutchison, J.A.; Engelkamp, H.; Liang, D.; Van Tendeloo, G.; Sels, B.F.; Hofkens, J.; Uji-i, H. |
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Title |
Control of surface plasmon localization via self-assembly of silver nanoparticles along silver nanowires |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
130 |
Issue |
51 |
Pages |
17240-17241 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
A simple and low-cost method to create metal−metal hybrid nanostructures possessing fairly regularly spaced hot-spots of surface plasmon resonances is proposed. The nanohybrid structure was prepared via self-assembly during a simple drop-casting procedure, using chemically synthesized silver nanowires and silver nanoparticles prepared in a single batch of a polyol process. Wide field illumination of these nanohybrids produced hot-spots with spacings of around 500 nm to 1 ìm. The intensity of the emission/scattering from the hot-spots fluctuates over time. The proposed structure can be useful for the development of molecular-sensors or as a substrate for surface enhanced Raman/fluorescence spectroscopy. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000263320600018 |
Publication Date |
2008-12-03 |
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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 |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
13.858 |
Times cited |
51 |
Open Access |
|
| |
Notes |
Fwo – G.0366.06; Fwo – Iap-Vi/27 |
Approved |
Most recent IF: 13.858; 2008 IF: 8.091 |
| |
Call Number |
UA @ lucian @ c:irua:75946 |
Serial |
498 |
| Permanent link to this record |
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Author |
Herkelrath, S.J.C.; Saratovsky, I.; Hadermann, J.; Clarke, S.J. |
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Title |
Fragmentation of an infinite ZnO2 square plane into discrete [ZnO2]2- linear units in the oxyselenide Ba2ZnO2Ag2Se2 |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
130 |
Issue |
44 |
Pages |
14426-14427 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Analysis of single crystal X-ray diffraction, neutron powder diffraction, electron diffraction and Zn−K-edge EXAFS data show that Ba2ZnO2Ag2Se2 contains unusual isolated [ZnO2]2− moieties resulting from fragmentation of a ZnO2 infinite plane placed under tension. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000260533400037 |
Publication Date |
2008-10-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
13.858 |
Times cited |
13 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 13.858; 2008 IF: 8.091 |
| |
Call Number |
UA @ lucian @ c:irua:72947 |
Serial |
1273 |
| Permanent link to this record |
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Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
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Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| |
Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000265486300036 |
Publication Date |
2009-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
| |
Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
| Permanent link to this record |
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Author |
Schröder, F.; Esken, D.; Cokoja, M.; van den Berg, M.W.E.; Lebedev, O.I.; Van Tendeloo, G.; Walaszek, B.; Buntkowsky, G.; Limbach, H.H.; Chaudret, B.; Fischer, R.A.; |
| |
Title |
Ruthenium nanoparticles inside porous (Zn40(bdC)(3)) by hydrogenolysis of adsorbed (Ru(cod)(cot)): a solid-state reference system for surfactant-stabilized ruthenium colloids |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
130 |
Issue |
19 |
Pages |
6119-6130 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000255620200018 |
Publication Date |
2008-04-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
13.858 |
Times cited |
272 |
Open Access |
|
| |
Notes |
Esteem 026019 |
Approved |
Most recent IF: 13.858; 2008 IF: 8.091 |
| |
Call Number |
UA @ lucian @ c:irua:68851 |
Serial |
2934 |
| Permanent link to this record |
| |
|
| |
|
Author |
Abakumov, A.M.; Shpanchenko, R.V.; Antipov, E.V.; Lebedev, O.I.; Van Tendeloo, G. |
| |
Title |
The crystal structure of Ca3ReO6 |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| |
Volume |
131 |
Issue |
|
Pages |
305-309 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
| |
Language |
|
Wos |
A1997XQ33000014 |
Publication Date |
0000-00-00 |
| |
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 |
10 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.299; 1997 IF: 1.486 |
| |
Call Number |
UA @ lucian @ c:irua:21442 |
Serial |
571 |
| Permanent link to this record |
| |
|
| |
|
Author |
Ionescu, R.; Espinosa, E.H.; Leghrib, R.; Felten, A.; Pireaux, J.-J.; Erni, R.; Van Tendeloo, G.; Bittencourt, C.; Canellas, N.; Llobet, E. |
| |
Title |
Novel hybrid materials for gas sensing applications made of metal-decorated MWCNTs dispersed on nano-particle metal oxides |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| |
Volume |
131 |
Issue |
1 |
Pages |
174-182 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| |
Language |
|
Wos |
000255426800026 |
Publication Date |
2007-11-10 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0925-4005; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.401 |
Times cited |
47 |
Open Access |
|
| |
Notes |
Pai |
Approved |
Most recent IF: 5.401; 2008 IF: 3.122 |
| |
Call Number |
UA @ lucian @ c:irua:68872 |
Serial |
2377 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bals, S.; Batenburg, K.J.; Liang, D.; Lebedev, O.; Van Tendeloo, G.; Aerts, A.; Martens, J.A.; Kirschhock, C.E. |
| |
Title |
Quantitative three-dimensional modeling of zeotile through discrete electron tomography |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
131 |
Issue |
13 |
Pages |
4769-4773 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
| |
Abstract |
Discrete electron tomography is a new approach for three-dimensional reconstruction of nanoscale objects. The technique exploits prior knowledge of the object to be reconstructed, which results in an improvement of the quality of the reconstructions. Through the combination of conventional transmission electron microscopy and discrete electron tomography with a model-based approach, quantitative structure determination becomes possible. In the present work, this approach is used to unravel the building scheme of Zeotile-4, a silica material with two levels of structural order. The layer sequence of slab-shaped building units could be identified. Successive layers were found to be related by a rotation of 120°, resulting in a hexagonal space group. The Zeotile-4 material is a demonstration of the concept of successive structuring of silica at two levels. At the first level, the colloid chemical properties of Silicalite-1 precursors are exploited to create building units with a slablike geometry. At the second level, the slablike units are tiled using a triblock copolymer to serve as a mesoscale structuring agent. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000264806300050 |
Publication Date |
2009-03-16 |
| |
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 |
58 |
Open Access |
|
| |
Notes |
Fwo; Iap; Esteem 026019 |
Approved |
Most recent IF: 13.858; 2009 IF: 8.580 |
| |
Call Number |
UA @ lucian @ c:irua:76393 |
Serial |
2767 |
| Permanent link to this record |
| |
|
| |
|
Author |
Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K. |
| |
Title |
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
| |
Volume |
131 |
Issue |
7 |
Pages |
1238 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2). |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000307274300003 |
Publication Date |
2012-07-07 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.89 |
Times cited |
5 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.89; 2012 IF: 2.233 |
| |
Call Number |
UA @ lucian @ c:irua:101139 |
Serial |
2935 |
| Permanent link to this record |
| |
|
| |
|
Author |
Antipov, E.V.; Khasanova, N.R.; Pshirkov, J.S.; Putilin, S.N.; Bougerof, C.; Lebedev, O.I.; Van Tendeloo, G.; Baranov, A.; Park, Y.W. |
| |
Title |
The superconducting bismuth-based mixed oxides |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Journal of low temperature physics
T2 – International Conference on Physics and Chemistry of Molecular and Oxide, Superconductors (MOS2002), AUG 13-18, 2002, HSINCHU, TAIWAN |
Abbreviated Journal |
J Low Temp Phys |
| |
Volume |
131 |
Issue |
3-4 |
Pages |
575-587 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The present paper describes the synthesis, characterization of mixed-valence bismuthates with 3- or 2-dimensional perovskite-like structures and structural criteria that influence superconductivity in these compounds. Single-phase samples of Sr1-xKxBiO3 were prepared for the broad range of K-content: 0.25 less than or equal to x less than or equal to 0.65. For these bismuthates the symmetry of the structure changes from monoclinic to orthorhombic and finally to tetragonal upon increasing the K-content thus resulting in the decrease of the Bi-O distances and reduction of the network distortions. Superconductivity with maximum T-c = 12K exists in the narrow range (x approximate to 0.5 – 0.6) within the stability field of the tetragonal phase (0.33 less than or equal to x less than or equal to 0.65), when the 3-dimensional octahedral framework has close to the ideal perovskite structure arrangement. At the same time compositions with close to optimal Bi-valence (x = 0.33 and 0.43) do not show any sign of superconductivity, probably, due to structural distortions. The layered type (BaK)(3)Bi2O7 and (Ba,K)(2)BiO4 bismuthates belonging to the A(n+1)B(n)O(3n+1) homologous series were investigated Buckling of the (BiO2) layers in the structure of the n = 2 member was revealed The formation of the n=1 bismuthate was found by Electron Microscopy and X-ray powder diffraction studies. Both types of compounds are considered to be possible candidates for new superconducting materials among bismuthates. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
New York |
Editor |
|
| |
Language |
|
Wos |
000181768000061 |
Publication Date |
2003-04-07 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0022-2291; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.3 |
Times cited |
3 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.3; 2003 IF: 1.171 |
| |
Call Number |
UA @ lucian @ c:irua:102803 |
Serial |
3597 |
| Permanent link to this record |
| |
|
| |
|
Author |
Hadermann, J.; Abakumov, A.M.; Adkin, J.J.; Hayward, M.A. |
| |
Title |
Topotactic reduction as a route to new close-packed anion deficient perovskites: structure and magnetism of 4H-BaMnO2+x |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
131 |
Issue |
30 |
Pages |
10598-10604 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The anion-deficient perovskite 4H-BaMnO2+x has been obtained by a topotactic reduction, with LiH, of the hexagonal perovskite 4H-BaMnO3−x. The crystal structure of 4H-BaMnO2+x was solved using electron diffraction and X-ray powder diffraction and further refined using neutron powder diffraction (S.G. Pnma, a = 10.375(2) Å, b = 9.466(2) Å, c = 11.276(3) Å, at 373 K). The orthorhombic superstructure arises from the ordering of oxygen vacancies within a 4H (chch) stacking of close packed c-type BaO2.5 and h-type BaO1.5 layers. The ordering of the oxygen vacancies transforms the Mn2O9 units of face-sharing MnO6 octahedra into Mn2O7 (two corner-sharing tetrahedra) and Mn2O6 (two edge-sharing tetrahedra) groups. The Mn2O7 and Mn2O6 groups are linked by corner-sharing into a three-dimensional framework. The structures of the BaO2.5 and BaO1.5 layers are different from those observed previously in anion-deficient perovskites providing a new type of order pattern of oxygen atoms and vacancies in close packed structures. Magnetization measurements and neutron diffraction data reveal 4H-BaMnO2+x adopts an antiferromagnetically ordered state below TN ≈ 350 K. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000268644400056 |
Publication Date |
2009-07-01 |
| |
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 |
25 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 13.858; 2009 IF: 8.580 |
| |
Call Number |
UA @ lucian @ c:irua:77928 |
Serial |
3681 |
| Permanent link to this record |
| |
|
| |
|
Author |
Eltayeb, M.A.H.; Van Grieken, R.E. |
| |
Title |
Preconcentration and XRF-determination of heavy metals in hair from Sudanese populations |
Type |
A1 Journal article |
| |
Year |
1989 |
Publication |
Journal of radioanalytical and nuclear chemistry |
Abbreviated Journal |
|
| |
Volume |
131 |
Issue |
2 |
Pages |
331-342 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Energy-dispersive X-ray fluorescence analysis was applied for the analysis of hair. The hair samples were digested in a mixture of nitric and perchloric acid and the heavy metals were precipitated with ammonium pyrrolidine dithiocarbamate. The accuracy, precision and recovery of the method for the elements Fe, Ni, Cu, Zn and Pb were evaluated through the analysis of a standard hair sample. The procedure was applied to the analysis of hair from an occupationally exposed group of Sudanese workers and a control group. The hair of the exposed group showed a range of 80550 ppm Fe, 612 ppm Cu, 57190 ppm Zn and 703700 ppm Pb, while that of the control group had a range of 60310 ppm Fe, 722 ppm Cu, 89170 ppm Zn and 317 ppm Pb. |
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Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
A1989AL77700009 |
Publication Date |
2005-08-12 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0236-5731; 1588-2780 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ admin @ c:irua:116816 |
Serial |
8399 |
| Permanent link to this record |
| |
|
| |
|
Author |
Van Tendeloo, G.; De Meulenaere, P.; Letouzé, F.; Martin, C.; Hervieu, M.; Raveau, B. |
| |
Title |
Cation ordering in [(Tl, M)O] layers of “1202”-based cuprates : similarity to ordering in fcc-based alloys |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| |
Volume |
132 |
Issue |
|
Pages |
113-122 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
''1201'' Tl-based substituted cuprates of the type (Tl1-xMx) Sr2CuO5 have been synthesized for M = Nb, Ta, or W. These materials do not superconduct due to a statistical distribution of some of the M for Cu. The remarkable feature of these materials is the ordering observed between Tl and M in the (Tl1-xMx-epsilon)O plane. The type of ordering depends on the composition and shows remarkable similarities with the ordering in Ni-Mo or other so-called 1 1/2 0 type fcc-based alloys or with the ordering in rocksalt oxides TiOx. The short-range order, for M = W, can be readily interpreted in terms of a mixing of nano-clusters with two different compositions. These observations of two-dimensional ordering confirm recent ideas about ordering in three-dimensional fcc-based alloys. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
| |
Language |
|
Wos |
A1997XY68900015 |
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 |
2 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.299; 1997 IF: 1.486 |
| |
Call Number |
UA @ lucian @ c:irua:21448 |
Serial |
299 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Bogaerts, A. |
| |
Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
| |
Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
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Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
| |
Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
| Permanent link to this record |
