Records |
Author |
Billet, J.; Vandewalle, S.; Meire, M.; Blommaerts, N.; Lommens, P.; Verbruggen, S.W.; De Buysser, K.; Du Prez, F.; Van Driesche, I. |
Title |
Mesoporous TiO2 from poly(N,N-dimethylacrylamide)-b-polystyrene block copolymers for long-term acetaldehyde photodegradation |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of materials science |
Abbreviated Journal |
J Mater Sci |
Volume |
55 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
55 |
Pages |
1933-1945 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Although already some mesoporous (2–50 nm) sol–gel TiO2 synthesis strategies exist, no pore size control beyond the 12 nm range is possible without using specialized organic structure-directing agents synthetized via controlled anionic/radical polymerizations. Here, we present the use of reversible addition–fragmentation chain transfer (RAFT) polymerization as a straightforward and industrial applicable alternative to the existing controlled polymerization methods for structure-directing agent synthesis. Poly(N,N-dimethylacrylamide)-block-polystyrene (PDMA-b-PS) block copolymer, synthesized via RAFT, was chosen as structure-directing agent for the formation of the mesoporous TiO2. Crack-free thin layers TiO2 with tunable pores from 8 to 45 nm could be acquired. For the first time, in a detailed and systematic approach, the influence of the block size and dispersity of the block copolymer is experimentally screened for their influence on the final meso-TiO2 layers. As expected, the mesoporous TiO2 pore sizes showed a clear correlation to the polystyrene block size and the dispersity of the PDMA-b-PS block copolymer. Surprisingly, the dispersity of the polymer was shown not to be affecting the standard deviation of the pores. As a consequence, RAFT could be seen as a viable alternative to the aforementioned controlled polymerization reactions for the synthesis of structure-directing agents enabling the formation of mesoporous pore size-controlled TiO2. To examine the photocatalytic activity of the mesoporous TiO2 thin layers, the degradation of acetaldehyde, a known indoor pollutant, was studied. Even after 3 years of aging, the TiO2 thin layer retained most of its activity. |
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Place of Publication |
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Language |
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Wos |
000494929300001 |
Publication Date |
2019-11-05 |
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 |
0022-2461 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.599 |
Times cited |
2 |
Open Access |
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Notes |
; Ghent University is acknowledged for funding the research presented in this paper. M. Meire and S. W. Verbruggen acknowledge the FWO-Flanders (Fund for Scientific Research-Flanders) for financial support. The authors thank Bernhard De Meyer for the SEC analysis, Hannes Rijckaert for the cross-sectional analysis, Tom Planckaert for BET analysis of the meso-TiO<INF>2</INF> powders, Jeroen Kint for the porosiellipsometry tests and Frank Driessen for the MALDI-TOF analysis. ; |
Approved |
Most recent IF: 2.599 |
Call Number |
UA @ admin @ c:irua:163842 |
Serial |
5969 |
Permanent link to this record |
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Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. |
Title |
Adsorption of molecules on C3N nanosheet : a first-principles calculations |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
Volume |
526 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
526 |
Pages |
110442 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. |
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Wos |
000481606000006 |
Publication Date |
2019-07-09 |
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 |
0301-0104 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.767 |
Times cited |
52 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.767 |
Call Number |
UA @ admin @ c:irua:161779 |
Serial |
5405 |
Permanent link to this record |
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Author |
Srivastava, A.; Van Passel, S.; Laes, E. |
Title |
Dissecting demand response : a quantile analysis of flexibility, household attitudes, and demographics |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Energy Research and Social Science |
Abbreviated Journal |
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Volume |
52 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
52 |
Pages |
169-180 |
Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
Abstract |
Demand response (DR) can aid with grid integration of renewables, ensuring security of supply, and reducing generation costs. However, not enough is known about how residential customers’ perceptions of DR shape their response to such programs. This paper offers a deeper understanding of – and reveals the heterogeneity in – this relationship by conducting a quantile regression analysis of a Belgian DR trial, combining data on response with information on household attitudes towards smart appliances. Results overall suggest that improving response requires subtle shifts in electricity consumption behaviour, which can be achieved through changes in user perceptions. Specifically, if customers are inclined to be flexible, a stronger perception of smart appliances as being beneficial can greatly improve response. With those who are less flexible, the cost of smart appliances is a bigger concern. Thus, when designing DR programs, policymakers should aim to promote modest behaviour changes – so as to minimise inconvenience – in customers, by improving awareness on the benefits of smart appliances. Uptake of such DR programs may be improved by explaining the financial benefits or offering incentives to less flexible population segments. Lastly, improving response among older population segments will require a deeper investigation into their concerns. |
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Place of Publication |
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Wos |
000468215900016 |
Publication Date |
2019-03-04 |
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 |
2214-6296 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
; This work continued on the results and data of the project Linear that was supported by the Flemish Ministry of Science and organised by the Institute for Science and Technology (IWT). The authors gratefully acknowledge the support extended by Wim Cardinaels at VITO in helping them access the underlying Linear data. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:158910 |
Serial |
6183 |
Permanent link to this record |
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Author |
Magnus, W.; Brosens, F. |
Title |
Occupation numbers in a quantum canonical ensemble : a projection operator approach |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
Volume |
518 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
518 |
Pages |
253-264 |
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
Abstract |
Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that involve fixed particle numbers, the projector formalism was extended to grant access as well to quantum-statistical averages in condensed matter physics, such as particle densities and correlation functions. In this light, the occupation numbers of the subsequent single-particle energy eigenstates are key quantities to be examined. The goal of this paper is (1) to provide a sound extension of the projector formalism directly addressing the occupation numbers as well as the chemical potential, and (2) to demonstrate how the emerging problems related to numerical instability for fermions can be resolved to obtain the canonical statistical quantities for both fermions and bosons. (C) 2018 Elsevier B.V. All rights reserved. |
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Place of Publication |
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Language |
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Wos |
000456359200021 |
Publication Date |
2018-11-28 |
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 |
0378-4371 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.243 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.243 |
Call Number |
UA @ admin @ c:irua:157468 |
Serial |
5223 |
Permanent link to this record |
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Author |
Kontogiannidou, E.; Karavasili, C.; Kouskoura, M.G.; Filippousi, M.; Van Tendeloo, G.; Andreadis, I.I.; Eleftheriadis, G.K.; Kontopoulou, I.; Markopoulou, C.K.; Bouropoulos, N.; Fatouros, D.G. |
Title |
In vitro and ex vivo assessment of microporous Faujasite zeolite (NaX-FAU) as a carrier for the oral delivery of danazol |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of drug delivery science and technology |
Abbreviated Journal |
J Drug Deliv Sci Tec |
Volume |
51 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
51 |
Pages |
177-184 |
Keywords |
A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT) |
Abstract |
Microporous zeolite NaX-FAU has been systemically evaluated for the oral delivery of the poorly water-soluble compound danazol. For this purpose, danazol-loaded zeolitic particles were prepared by the incipient wetness method and were characterized by means of N-2 physisorption, X-ray diffraction (XRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and high-resolution transmission electron microscopy (HRTEM). The zeolitic formulation shows a high drug payload and drug stability over a period of six months under accelerated storage conditions. The dissolution profile of danazol-loaded zeolitic particles was assessed in simulated gastric fluid (SGF) pH 1.2; fasted state simulated intestinal fluids (FaSSIF) and fed state simulated intestinal fluid (FeSSIF) showing a gradual and increasing drug dissolution in the different media. Ex vivo studies using the everted gut sac model show an increased drug transport across rat intestinal epithelium when loaded in the zeolitic particles. Our results suggest that microporous Faujasite zeolite (NaX-FAU) could be used as a drug delivery system to facilitate the oral delivery of poorly water soluble compounds. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000468750300018 |
Publication Date |
2019-03-04 |
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 |
1773-2247; 2588-8943 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.194 |
Times cited |
3 |
Open Access |
Not_Open_Access: Available from 27.08.2020
|
Notes |
; This research was supported by General Secretariat for Research and Technology, Greece – Research Program “Excellence II, 4766”. The authors acknowledge financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). ; |
Approved |
Most recent IF: 1.194 |
Call Number |
UA @ admin @ c:irua:160279 |
Serial |
5252 |
Permanent link to this record |
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Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
51 |
Pages |
31232-31237 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
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Place of Publication |
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Language |
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Wos |
000505632900050 |
Publication Date |
2019-12-03 |
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 |
Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
Permanent link to this record |
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Author |
Borah, R.; Verbruggen, S.W. |
Title |
Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
50 |
Pages |
30594-30603 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. |
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Place of Publication |
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Wos |
000503919500061 |
Publication Date |
2019-11-20 |
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 |
Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:164530 |
Serial |
5938 |
Permanent link to this record |
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Author |
Gezahegn, T.W.; Van Passel, S.; Berhanu, T.; D'Haese, M.; Maertens, M. |
Title |
Big is efficient : evidence from agricultural cooperatives in Ethiopia |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Agricultural Economics |
Abbreviated Journal |
Agr Econ-Blackwell |
Volume |
50 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
50 |
Pages |
555-566 |
Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
Abstract |
In Ethiopia, there is a renewed interest in agricultural cooperatives as an institutional tool to improve the welfare of smallholder farmers. One of the pathways through which cooperatives benefit their members is scale economies. However, the establishment of cooperatives in Ethiopia seems to pay little attention to the size of the organizations. This article aims at investigating the effect of size on cost efficiency of agricultural cooperatives. More specifically, the purpose is to examine whether a single cooperative can serve a given number of farmers at a lower cost than two or more smaller cooperatives could. We employ the concept of cost subadditivity to compare the cost efficiency of large versus small cooperatives, and by extension unilateral actions. We estimate a flexible production technology using cross-sectional cooperative-level data. Findings show that costs would drop by 78% to 181% if farmers join hands in relatively large rather than small cooperatives. |
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Place of Publication |
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Wos |
000480797700001 |
Publication Date |
2019-08-01 |
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 |
0169-5150 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
1.758 |
Times cited |
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Open Access |
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Notes |
; VLIR-UOS-ZEIN2015PR406 (13V95615T) PROGRAMME(TEAM), Belgium ; |
Approved |
Most recent IF: 1.758 |
Call Number |
UA @ admin @ c:irua:161812 |
Serial |
6161 |
Permanent link to this record |
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Author |
Jishkariani, D.; Elbert, K.C.; Wu, Y.; Lee, J.D.; Hermes, M.; Wang, D.; van Blaaderen, A.; Murray, C.B. |
Title |
Nanocrystal Core Size and Shape Substitutional Doping and Underlying Crystalline Order in Nanocrystal Superlattices |
Type |
A1 Journal article |
Year |
2019 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
Volume |
13 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
5 |
Pages |
5712-5719 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Substitutional doping is a potentially powerful technique to control the properties of nanocrystal (NC) superlattices (SLs). However, not every NC can be substituted into any lattice, as the NCs have to be close in size and shape, limiting the application of substitutional doping. Here we show that this limitation can be overcome by employing ligands of various size. We show that small NCs with long ligands can be substituted into SLs of big NCs with short ligands. Furthermore, we show that shape differences can also be overcome and that cubes can substitute spheres when both are coated with long ligands. Finally, we use the NC effective ligand size, softness, and effective overall size ratio to explain observed doping behaviors. |
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Place of Publication |
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Wos |
000469886300078 |
Publication Date |
2019-05-03 |
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 |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.942 |
Times cited |
6 |
Open Access |
Not_Open_Access |
Notes |
; This work was supported by the University of Pennsylvania's NSF MRSEC under award no. DMR-112090 and the CNRS-UPENN-SOLVAY through the Complex Assemblies of Soft Matter Laboratory (COMPASS). K.C.E. acknowledges support from the NSF Graduate Research Fellowship Program under grant no. DGE-1321851. C.B.M. acknowledges the Richard Perry University Professorship at the University of Pennsylvania. D.W. and A.v.B. acknowledge partial funding from the European Research Council under the European Union's Seventh Framework Programme (FP -2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. M.H. was supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. The authors thank EM square in Utrecht University for the access to the microscopes. ; |
Approved |
Most recent IF: 13.942 |
Call Number |
UA @ admin @ c:irua:160344 |
Serial |
5256 |
Permanent link to this record |
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Author |
Wang, L.; Wen, D.-Q.; Zhang, Q.-Z.; Song, Y.-H.; Zhang, Y.-R.; Wang, Y.-N. |
Title |
Disruption of self-organized striated structure induced by secondary electron emission in capacitive oxygen discharges |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
28 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
5 |
Pages |
055007 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Self-organized striated structure has been observed experimentally and numerically in CF4 plasmas in radio-frequency capacitively coupled plasmas recently (Liu et al 2016 Phys. Rev. Lett. 116 255002). In this work, the striated structure is investigated in a capacitively coupled oxygen discharge with the introduction of the effect from the secondary electron emission, based on a particle-in-cell/Monte Carlo collision model. As we know, the transport of positive and negative ions plays a key role in the formation of striations in electronegative gases, for which, the electronegativity needs to be large enough. As the secondary electron emission increases, electrons in the sheaths gradually contribute more ionization to the discharge. Meanwhile, the increase of the electron density, especially in the plasma bulk, leads to an increased electrical conductivity and a reduced bulk electric field, which would shield the ions' mobility. These changes result in enlarged striation gaps. And then, with more emitted electrons, obvious disruption of the striations is observed accompanied with a transition of electron heating mode. Due to the weakened field, the impact ionization in the plasma bulk is attenuated, compared with the enhanced ionization caused by secondary electrons. This would lead to the electron heating mode transition from striated (STR) mode to gamma-mode. Besides, our investigation further reveals that gamma-mode is more likely to dominate the discharge under high gas pressures or driving voltages. |
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Place of Publication |
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Wos |
000467827800001 |
Publication Date |
2019-04-09 |
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 |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.302 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 13.05.2020
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Notes |
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Approved |
Most recent IF: 3.302 |
Call Number |
UA @ admin @ c:irua:160365 |
Serial |
5270 |
Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Shayesteh, S.F.; Peeters, F.M. |
Title |
Exploiting the novel electronic and magnetic structure of C3Nvia functionalization and conformation |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Advanced Electronic Materials |
Abbreviated Journal |
Adv Electron Mater |
Volume |
5 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
5 |
Pages |
1900459 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
2D polyaniline, C3N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C3N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of adsorbed hydrogen and oxygen, and the effect of strain, are investigated. Among other interesting phenomena, for hydrogen adsorption, a semiconductor-to-topological insulator transition, where two Dirac-points appear around the Fermi level, as well as ferromagnetic ordering for both hydrogen and oxygen functionalization, is identified. Considering C3N nanoribbons, adsorption of H leads to significant changes in the electronic properties, such as transforming the structures from semiconductor to metallic. Furthermore, investigating the effect of strain on the physical properties, it is found that the band gap can be significantly altered and controlled. The present findings predict that a wide variation in the magnetic and electronic structure of C3N can be achieved by adatom functionalization and conformation indicating its high potential for use in various technological applications, ranging from catalysis, energy storage, and nanoelectronic devices. |
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Wos |
000486528200001 |
Publication Date |
2019-09-13 |
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 |
2199-160x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.193 |
Times cited |
39 |
Open Access |
|
Notes |
; This work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). In addition, we acknowledge the OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.193 |
Call Number |
UA @ admin @ c:irua:162790 |
Serial |
5414 |
Permanent link to this record |
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|
|
Author |
Perreault, P.; Robert, E.; Patience, G.S. |
Title |
Experimental methods in chemical engineering : mass spectrometry – MS |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The Canadian journal of chemical engineering |
Abbreviated Journal |
|
Volume |
97 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
5 |
Pages |
1036-1042 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Mass spectrometry identifies the atomic mass of molecules and fragments in the gas phase. The spectrometer ionizes the molecules that then pass through an electric or magnetic field towards a detector. The field modifies the molecule's trajectory and we infer mass from its direction and velocity in a static field or from the stability of its path in a dynamic field. The electric current is amplified and a mass spectrum is generated from the location or timing of the signal from the detector, translated into a plot of the intensity as a function of the mass‐over‐charge ratio. It is field deployable, measures concentrations in real time with a temporal resolution better than 100 ms, and detection limits of fg. However, the signal drifts with time so we have to calibrate it as frequently as every hour. Calibrating requires multiple mixtures with varying concentrations to map the non‐linear response. The Web of Science Core Collection indexed over 60 000 articles that refer to MS (2016 and 2017) with applications ranging from permanent gas analysis, to identifying protein, forensic science, and natural products. The bibliometric software VOSViewer(2010) identified four clusters of research related to MS: (1) proteomics, proteins, plasma, and metabolomics; (2) solid phase extraction together with gas chromatography; (3) tandem mass spectrometry and liquid chromatography; and (4) waste water and toxicity. We expect that the technique will continue to evolve with increased sensitivity, lower drift, and greater specificity. Miniaturization efforts should also continue in order to develop faster field deployable instruments. |
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Corporate Author |
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Place of Publication |
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Wos |
000468025000001 |
Publication Date |
2019-01-29 |
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 |
0008-4034; 1939-019x |
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:162123 |
Serial |
7947 |
Permanent link to this record |
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|
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Author |
Vermander, C.; De Wael, J.; Gielis, J. |
Title |
De kleine boerderij : twee bijzondere tuinkamers |
Type |
A2 Journal article |
Year |
2019 |
Publication |
Groencontact |
Abbreviated Journal |
|
Volume |
45 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
5 |
Pages |
14-19 |
Keywords |
A2 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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 |
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Publication Date |
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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 |
1374-4631 |
ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:164895 |
Serial |
8142 |
Permanent link to this record |
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Author |
Chiapperino, M.A.; Bia, P.; Caratelli, D.; Gielis, J.; Mescia, L.; Dermol-Cerne, J.; Miklavcic, D. |
Title |
Nonlinear dispersive model of electroporation for irregular nucleated cells |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Bioelectromagnetics |
Abbreviated Journal |
|
Volume |
40 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
5 |
Pages |
331-342 |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
In this work, the electroporation phenomenon induced by pulsed electric field on different nucleated biological cells is studied. A nonlinear, non-local, dispersive, and space-time multiphysics model based on Maxwell's and asymptotic Smoluchowski's equations has been developed to calculate the transmembrane voltage and pore density on both plasma and nuclear membrane perimeters. The irregular cell shape has been modeled by incorporating in the numerical algorithm the analytical functions pertaining to Gielis curves. The dielectric dispersion of the cell media has been modeled considering the multi-relaxation Debye-based relationship. Two different irregular nucleated cells have been investigated and their response has been studied applying both the dispersive and non-dispersive models. By a comparison of the obtained results, differences can be highlighted confirming the need to make use of the dispersive model to effectively investigate the cell response in terms of transmembrane voltages, pore densities, and electroporation opening angle, especially when irregular cell shapes and short electric pulses are considered. Bioelectromagnetics. 2019;40:331-342. (c) 2019 Wiley Periodicals, Inc. |
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 |
000472568200004 |
Publication Date |
2019-06-10 |
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 |
0197-8462 |
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:161282 |
Serial |
8315 |
Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
Title |
Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
496 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
496 |
Pages |
143618 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. |
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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 |
000488957400004 |
Publication Date |
2019-08-12 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:163695 |
Serial |
6294 |
Permanent link to this record |
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Author |
Bafekry, A.; Mortazavic, B.; Shayesteh, S.F. |
Title |
Band gap and magnetism engineering in Dirac half-metallic Na2C nanosheet via layer thickness, strain and point defects |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
J Magn Magn Mater |
Volume |
491 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
491 |
Pages |
165565 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Na2C is a novel two-dimensional material with Dirac Half-metal (DHM) characteristic, exhibiting a combination of single-spin massless Dirac fermions and half-semimetal. In this paper based on the first-principles calculations, we studied the mechanical, electronic, magnetic and optical properties of Na2C nanosheet. The elastic modulus of Na2C was measured to 18.5 N/m and isotropic, whereas it shows anisotropic tensile strengths of 2.85 and 2.04 N/m, for the loading along the zigzag and armchair directions, respectively. We found that Na2C, is a DHM with band gap of 0.7 eV in the up-spin channel and has 2 mu(B) magnetic moment per unit cell. In addition, we investigated the effects of number of atomic layers (thickness), electric field and strain on the possibility of further tuning of the electronic and magnetic properties of Na2C. Our calculations show that by increasing the number of layers from monolayer to bulk, a transition from DHM to ferromagnetic metal occurs with a high magnetic moments in the range of 16-30 mu(B). With applying an electric field on the Na2C bilayer (within the ferromagnetic and anti-ferromagnetic orders), energy band gap is slightly increased. In addition our results indicate that the electronic structure can be significantly modified by applying the mechanical straining. In this regard, under the biaxial strain (from 0% to – 8%) or large uniaxial strains (> – 6%), we observed the DHM to ferromagnetic-metal transition. Moreover, vacancy defects and atom substitutions can also effect the electronic and magnetic properties of Na2C nanosheet. Defective Na2C with single and double vacancies, was found to show the metallic response. With various atom substitutions this nanosheet exhibits; ferromagnetic-metal (Si and Be) with 5.2 and 3 mu(B); dilute-magnetic semiconductor (B and N) with 3 and 7 mu(B) magnetic moments, respectively. In the case of B or N atoms replacing the native C atom, the down-spin channel yields about 1 eV band gap. Interestingly, replacing the Na atoms in the native Na2C lattice with the Li can result in the formation of magnetic topological insulator phase with nontrivial band gap in the down-spin channel (25 meV and 0.15 eV) and up-spin channel (0.75 eV), in addition exhibit 8 mu(B) magnetic moment in the ground state. |
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 |
000486396100010 |
Publication Date |
2019-07-15 |
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 |
0304-8853 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.63 |
Times cited |
13 |
Open Access |
|
Notes |
; B. M. appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). We acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 2.63 |
Call Number |
UA @ admin @ c:irua:163697 |
Serial |
5408 |
Permanent link to this record |
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Author |
Mourdikoudis, S.; Montes-Garcia, V.; Rodal-Cedeira, S.; Winckelmans, N.; Perez-Juste, I.; Wu, H.; Bals, S.; Perez-Juste, J.; Pastoriza-Santos, I. |
Title |
Highly porous palladium nanodendrites : wet-chemical synthesis, electron tomography and catalytic activity |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
|
Volume |
48 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
48 |
Pages |
3758-3767 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A simple procedure to obtain highly porous hydrophilic palladium nanodendrites in one-step is described. The synthetic strategy is based on the thermal reduction of a Pd precursor in the presence of a positively charged polyelectrolyte such as polyethylenimine (PEI). Advanced electron microscopy techniques combined with X-ray diffraction (XRD), thermogravimetry and BET analysis demonstrate the polycrystalline nature of the nanodendrites as well as their high porosity and active surface area, facilitating a better understanding of their unique morphology. Besides, catalytic studies performed using Raman scattering and UV-Vis spectroscopies revealed that the nanodendrites exhibit a superior performance as recyclable catalysts towards hydrogenation reaction compared to other noble metal nanoparticles. |
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 |
000461088700027 |
Publication Date |
2019-02-18 |
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 |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
23 |
Open Access |
OpenAccess |
Notes |
; This work was supported by the Ministerio de Economia y Competitividad (MINECO, Spain) under the Grant MAT2016-77809-R, Xunta de Galicia (GRC ED431C 2016-048 and Centro Singular de Investigacion de Galicia (ED431G/02)) and Fundacion Ramon Areces (SERSforSafety). S. M. acknowledges funding from the General Secretariat for Research and Technology in Greece (Project PE4 (1546)). S. B. and N. W. acknowledge financial support by the European Research Council (ERC Starting Grant #335078-COLOURATOMS). We thank the EPSRC CNIE Research Facility (EPSRC Award, EP/K038656/1) at the University College London for the collection of the BET data. Authors thank J. Millos for the XRD measurements. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:158530 |
Serial |
5251 |
Permanent link to this record |
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|
Author |
Shah, N.A.; Li, L.L.; Mosallanejad, V.; Peeters, F.M.; Guo, G.-P. |
Title |
Transport characteristics of multi-terminal pristine and defective phosphorene systems |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
Volume |
30 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
45 |
Pages |
455705 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Atomic vacancies and nanopores act as local scattering centers and modify the transport properties of charge carriers in phosphorene nanoribbons (PNRs). We investigate the influence of such atomic defects on the electronic transport of multi-terminal PNR. We use the non-equilibrium Green's function approach within the tight-binding framework to calculate the transmission coefficient and the conductance. Terminals induce band mixing resulting in oscillations in the conductance. In the presence of atomic vacancies and nanopores the conductance between non-axial terminals exhibit constructive scattering, which is in contrast to mono-axial two-terminal systems where the conductance exhibits destructive scattering. This can be understood from the spatial local density of states of the transport modes in the system. Our results provide fundamental insights into the electronic transport in PNR-based multi-terminal systems and into the ability of atomic defects and nanopores through tuning the transport properties. |
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 |
000483049100001 |
Publication Date |
2019-08-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.44 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the National Key Research and Development Program of China (Grant No. 2016YFA0301700), the NNSFC (Grant No. 11625419), the Strategic Priority Research Program of the CAS (Grant Nos. XDB24030601 and XDB30000000), the Anhui initiative in Quantum information Technologies (Grants No. AHY080000), and the Flemish Science Foundation (FWO-Vl). This work was also supported by the Chinese Academy of Sciences and the World Academy of Science for the advancement of science in developing countries. ; |
Approved |
Most recent IF: 3.44 |
Call Number |
UA @ admin @ c:irua:162760 |
Serial |
5429 |
Permanent link to this record |
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Author |
Gvozdetskyi, V.; Bhaskar, G.; Batuk, M.; Zhao, X.; Wang, R.; Carnahan, S.L.; Hanrahan, M.P.; Ribeiro, R.A.; Canfield, P.C.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J.V. |
Title |
Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
Volume |
58 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
44 |
Pages |
15855-15862 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Two novel lithium nickel boride polymorphs RT-LiNiB and HT-LiNiB with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized via a hydride route with LiH precursor as a lithium source. Being unique among the known ternary transition metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers, composed of Ni hexagonal rings centered by B-B pairs. A comprehensive study using a combination of single crystal/synchrotron powder X-ray diffraction data, solid-state 7Li and 11B NMR, scanning transmission electron microscopy, quantum chemistry calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors to further study their exfoliation, paving a way toward two-dimensional transition metal borides, MBenes. |
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 |
000491219600038 |
Publication Date |
2019-10-28 |
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 |
1433-7851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.994 |
Times cited |
|
Open Access |
|
Notes |
the Gordon and Betty Moore Foundation’s EPiQS Initiative through Grant GBMF4411. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract #DE-AC02-07CH11358. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. |
Approved |
Most recent IF: 11.994 |
Call Number |
EMAT @ emat @c:irua:164752 |
Serial |
5433 |
Permanent link to this record |
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Author |
Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V. |
Title |
Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX? |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
123 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
43 |
Pages |
26201-26210 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer. |
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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 |
000493865700019 |
Publication Date |
2019-10-03 |
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 |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:164664 |
Serial |
6310 |
Permanent link to this record |
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Author |
Morozov, V.A.; Posokhova, S.M.; Deyneko, D., V; Savina, A.A.; Morozov, A., V; Tyablikov, O.A.; Redkin, B.S.; Spassky, D.A.; Hadermann, J.; Lazoryak, B., I |
Title |
Influence of annealing conditions on the structure and luminescence properties of KGd1-xEux(MoO4)2(0\leq x\leq1) |
Type |
A1 Journal article |
Year |
2019 |
Publication |
CrystEngComm |
Abbreviated Journal |
Crystengcomm |
Volume |
21 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
42 |
Pages |
6460-6471 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
This study describes the influence of annealing temperature on the structure and luminescence properties of KGd1-xEux(MoO4)(2) (0 <= x <= 1). Compounds with the general formula (A ', A '')(n)[(W, Mo)O-4](m) are investigated as luminescent materials for photonic applications such as phosphor-converted LEDs (light-emitting diodes). Herein, the KGd0.8Eu0.2(MoO4)(2) light-rose crystal was grown by the Czochralski technique. Moreover, three polymorphs of KGd1-xEux(MoO4)(2) were present in the 923-1223 K range of annealing temperatures under ambient pressure: a triclinic alpha-phase, a disproportionately modulated monoclinic beta-phase and an orthorhombic gamma-phase with a KY(MoO4)(2)-type structure. The different behaviors of KGd(MoO4)(2) and KEu(MoO4)(2) were revealed by DSC studies. The number and the character of phase transitions for KGd1-xEux(MoO4)(2) depended on the elemental composition. The formation of a continuous range of solid solutions with the triclinic alpha-KEu(MoO4)(2)-type structure and ordering of K+ and Eu3+/Gd3+ cations were observed only for alpha-KGd1-xEux(MoO4)(2) (0 <= x <= 1) prepared at 923 K. The structures of gamma-KGd1-xEux(MoO4)(2) (x = 0 and 0.2) were studied using electron diffraction and refined using the powder X-ray diffraction data. The luminescence properties of KGd1-xEux(MoO4)(2) prepared at different annealing temperatures were studied and related to their different structures. The maxima of the D-5(0) -> F-7(2) integral emission intensities were found under excitation at lambda(ex) = 300 nm and lambda(ex) = 395 nm for triclinic scheelite-type alpha-KGd0.6Eu0.4(MoO4)(2) and monoclinic scheelite-type beta-KGd0.4Eu0.6(MoO4)(2) prepared at 1173 K, respectively. The latter shows the brightest red light emission among the KGd1-xEux(MoO4)(2) phosphors. The maximum and integral emission intensity of beta-KGd0.4Eu0.6(MoO4)(2) in the D-5(0) -> F-7(2) transition region is similar to 20% higher than that of the commercially used red phosphor Gd2O2S:Eu3+. Thus, beta-KGd0.4Eu0.6(MoO4)(2) is very attractive for application as a near-UV convertible red-emitting phosphor for LEDs. |
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 |
000493072200015 |
Publication Date |
2019-09-20 |
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 |
1466-8033 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.474 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.474 |
Call Number |
UA @ admin @ c:irua:164603 |
Serial |
6304 |
Permanent link to this record |
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Author |
Khalili, M.; Daniels, L.; Lin, A.; Krebs, F.C.; Snook, A.E.; Bekeschus, S.; Bownel, W.B.; Miller, V. |
Title |
Non-thermal plasma-induced immunogenic cell death in cancer |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
52 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
42 |
Pages |
423001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Recent advances in biomedical research in cancer immunotherapy have identified the use of an oxidative stress-based approach to treat cancers, which works by inducing immunogenic cell death (ICD) in cancer cells. Since the anti-cancer effects of non-thermal plasma (NTP) are largely attributed to the reactive oxygen and nitrogen species that are delivered to and generated inside the target cancer cells, it is reasonable to postulate that NTP would be an effective modality for ICD induction. NTP treatment of tumors has been shown to destroy cancer cells rapidly and, under specific treatment regimens, this leads to systemic tumorspecific immunity. The translational benefit of NTP for treatment of cancer relies on its ability to enhance the interactions between NTP-exposed minor cells and local immune cells which initiates subsequent protective immune responses. This review discusses results from recent investigations of NTP application to induce ICD in cancer cells. With further optimization of clinical devices and treatment protocols, NTP can become an essential part of the therapeutic armament against cancer. |
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 |
000479103100001 |
Publication Date |
2019-07-13 |
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 |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ admin @ c:irua:161774 |
Serial |
6313 |
Permanent link to this record |
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|
|
Author |
Attri, P.; Bogaerts, A. |
Title |
Perspectives of Plasma-treated Solutions as Anticancer Drugs |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Anti-cancer agents in medicinal chemistry |
Abbreviated Journal |
Anti-Cancer Agent Me |
Volume |
19 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
436-438 |
Keywords |
A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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 |
000472726300001 |
Publication Date |
2019-06-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1871-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.598 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.598 |
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:160694 |
Serial |
5189 |
Permanent link to this record |
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Author |
Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C. |
Title |
Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications |
Type |
A1 Journal article |
Year |
2019 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
10 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
727-734 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages. |
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 |
000459948800005 |
Publication Date |
2019-01-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.353 |
Times cited |
88 |
Open Access |
|
Notes |
; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ; |
Approved |
Most recent IF: 9.353 |
Call Number |
UA @ admin @ c:irua:158618 |
Serial |
5194 |
Permanent link to this record |
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Author |
Dhayalan, S.K.; Nuytten, T.; Pourtois, G.; Simoen, E.; Pezzoli, F.; Cinquanta, E.; Bonera, E.; Loo, R.; Rosseel, E.; Hikavyy, A.; Shimura, Y.; Vandervorst, W. |
Title |
Insights into the C Distribution in Si:C/Si:C:P and the Annealing Behavior of Si:C Layers |
Type |
A1 Journal article |
Year |
2019 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
Volume |
8 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
P209-P216 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Si:C and Si:C:P alloys are potential candidates for source-drain stressor applications in n-type Fin Field Effect Transistors (FinFETs). Increasing the C content to achieve high strain results in the arrangement of C atoms as third nearest neighbors (3nn) in the Si: C lattice. During thermal annealing, the presence of C atoms as 3nn may promote clustering at the interstitial sites, causing loss of stress. The concentration of C atoms as 3nn is reduced by the incorporation of a small amount of Ge atoms during the growth, whereas in-situ P doping does not influence this 3nn distribution [J Solid State Sci. Technol vol 6, p 755, 2017]. Small amounts of Ge are provided during low temperature selective epitaxial growth scheme, which are based on cyclic deposition and etching (CDE). In this work, we aim to provide physical insights into the aforementioned phenomena, to understand the behavior of 3nn C atoms and the types of defects that are formed in the annealed Si: C films. Using ab-initio simulations, the Ge-C interaction in the Si matrix is investigated and this insight is used to explain how the Ge incorporation leads to a reduced 3nn distribution of the C atoms. The interaction between C and P in the Si: C: P films is also investigated to explain why the P incorporation has not led to a reduction in the 3nn distribution. We then report on the Raman characterization of Si: C layers subjected to post epi annealing. As the penetration depth of the laser is dependent on the wavelength, Raman measurements at two different wavelengths enable us to probe the depth distribution of 3nn C atoms after applying different annealing conditions. We observed a homogeneous loss in 3nn C throughout the layer. Whereas in the kinematic modeling of high resolution X-ray diffraction spectra, a gradient in the substitutional C loss was observed close to the epitaxial layer/substrate interface. This gradient can be due to the out diffusion of C atoms into the Si substrate or to the formation of interstitial C clusters, which cannot be distinguished in HR-XRD. Deep Level Transient Spectroscopy indicated that the prominent out-diffusing species was interstitial CO complex while the interstitial C defects were also prevalent in the epi layer. (c) 2019 The Electrochemical Society. |
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 |
000465069200001 |
Publication Date |
2019-04-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2162-8769; 2162-8777 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
1.787 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 1.787 |
Call Number |
UA @ admin @ c:irua:160399 |
Serial |
5275 |
Permanent link to this record |
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|
Author |
Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J. |
Title |
Interstitial defects in the van der Waals gap of Bi2Se3 |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
Volume |
75 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
717-732 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced. |
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 |
000480512600024 |
Publication Date |
2019-08-01 |
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 |
2052-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.032 |
Times cited |
|
Open Access |
|
Notes |
University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 2.032 |
Call Number |
EMAT @ emat @c:irua:161847 |
Serial |
5295 |
Permanent link to this record |
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Author |
Hadermann, J.; Palatinus, L. |
Title |
Introducton to the special issue on electron crystallography |
Type |
Editorial |
Year |
2019 |
Publication |
And Materials |
Abbreviated Journal |
|
Volume |
75 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
462-462 |
Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000480512600028 |
Publication Date |
2019-08-05 |
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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:161845 |
Serial |
5389 |
Permanent link to this record |
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Author |
Hadermann, J.; Abakumov, A.M. |
Title |
Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography |
Type |
A1 Journal article |
Year |
2019 |
Publication |
And Materials |
Abbreviated Journal |
|
Volume |
75 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
485-494 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The applicability of electron diffraction tomography to the structure solution and refinement of charged, discharged or cycled metal-ion battery positive electrode (cathode) materials is discussed in detail. As these materials are often only available in very small amounts as powders, the possibility of obtaining single-crystal data using electron diffraction tomography (EDT) provides unique access to crucial information complementary to X-ray diffraction, neutron diffraction and high-resolution transmission electron microscopy techniques. Using several examples, the ability of EDT to be used to detect lithium and refine its atomic position and occupancy, to solve the structure of materials ex situ at different states of charge and to obtain in situ data on structural changes occurring upon electrochemical cycling in liquid electrolyte is discussed. |
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 |
000480512600002 |
Publication Date |
2019-08-05 |
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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
2 |
Open Access |
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Notes |
; The following funding is acknowledged: Fonds Wetenschappelijk Onderzoek (grant No. G040116N); Russian Foundation of Basic Research (grant No. 17-03-00370-a). ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:161846 |
Serial |
5397 |
Permanent link to this record |
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Author |
Abdullah, H.M.; da Costa, D.R.; Bahlouli, H.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
Title |
Electron collimation at van der Waals domain walls in bilayer graphene |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
100 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
045137 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We show that a domain wall separating single-layer graphene and AA-stacked bilayer graphene (AA-BLG) can be used to generate highly collimated electron beams which can be steered by a magnetic field. Two distinct configurations are studied, namely, locally delaminated AA-BLG and terminated AA-BLG whose terminal edge types are assumed to be either zigzag or armchair. We investigate the electron scattering using semiclassical dynamics and verify the results independently with wave-packet dynamics simulations. We find that the proposed system supports two distinct types of collimated beams that correspond to the lower and upper cones in AA-BLG. Our computational results also reveal that collimation is robust against the number of layers connected to AA-BLG and terminal edges. |
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 |
000477892800005 |
Publication Date |
2019-07-29 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
|
Notes |
; H.M.A. and H.B. acknowledge the support of King Fahd University of Petroleum and Minerals under research group Project No. RG181001. D.R.C and A.C. were financially supported by the Brazilian Council for Research (CNPq) and CAPES foundation. B.V.D. is supported by a postdoctoral fellowship by the Research Foundation Flanders (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:161887 |
Serial |
5410 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Sevik, C.; Peeters, F.M. |
Title |
Electronic, vibrational, elastic, and piezoelectric properties of monolayer Janus MoSTe phases: A first-principles study |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
100 |
Issue ![sorted by Issue field, descending order (down)](img/sort_desc.gif) |
4 |
Pages |
045415 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By performing density functional theory based first-principles calculations, the electronic, vibrational, elastic, and piezoelectric properties of two dynamically stable crystal phases of monolayer Janus MoSTe, namely 1H-MoSTe and 1T'-MoSTe, are investigated. Vibrational frequency analysis reveals that the other possible crystal structure, 1T-MoSTe, of this Janus monolayer does not exhibit dynamical stability. The 1H-MoSTe phase is found to be an indirect band-gap semiconductor while 1T'-MoSTe is predicted as small-gap semiconductor. Notably, in contrast to the direct band-gap nature of monolayers 1H-MoS2 and 1H-MoTe2, 1H-MoSTe is found to be an indirect gap semiconductor driven by the induced surface strains on each side of the structure. The calculated Raman spectrum of each structure shows unique character enabling us to clearly distinguish the stable crystal phases via Raman measurements. The systematic piezoelectric stress and strain coefficient analysis reveals that out-of-plane piezoelectricity appears in 1H-MoSTe and the noncentral symmetric 1T'-MoSTe has large piezoelectric coefficients. Static total-energy calculations show clearly that the formation of 1T'-MoSTe is feasible by using 1T'-MoTe2 as a basis monolayer. Therefore, we propose that the Janus MoSTe structure can be fabricated in two dynamically stable phases which possess unique electronic, dynamical, and piezoelectric properties. |
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 |
000476687800003 |
Publication Date |
2019-07-19 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
128 |
Open Access |
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:161899 |
Serial |
5411 |
Permanent link to this record |