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Author ![]() |
Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. | ||||
Title | Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods | Type | A1 Journal article | ||
Year | 2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 31 | Issue | 15 | Pages | 5900-5908 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www. ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000480826900060 | Publication Date | 2019-08-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 6 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:161814 | Serial | 5291 | ||
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Author ![]() |
Choukroun, D.; Daems, N.; Kenis, T.; Van Everbroeck, T.; Hereijgers, J.; Altantzis, T.; Bals, S.; Cool, P.; Breugelmans, T. | ||||
Title | Bifunctional nickel-nitrogen-doped-carbon-supported copper electrocatalyst for CO2 reduction | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 124 | Issue | 124 | Pages | 1369-1381 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | Bifunctionality is a key feature of many industrial catalysts, supported metal clusters and particles in particular, and the development of such catalysts for the CO2 reduction reaction (CO2RR) to hydrocarbons and alcohols is gaining traction in light of recent advancements in the field. Carbon-supported Cu nanoparticles are suitable candidates for integration in the state-of-the-art reaction interfaces, and here, we propose, synthesize, and evaluate a bifunctional Ni–N-doped-C-supported Cu electrocatalyst, in which the support possesses active sites for selective CO2 conversion to CO and Cu nanoparticles catalyze either the direct CO2 or CO reduction to hydrocarbons. In this work, we introduce the scientific rationale behind the concept, its applicability, and the challenges with regard to the catalyst. From the practical aspect, the deposition of Cu nanoparticles onto carbon black and Ni–N–C supports via an ammonia-driven deposition precipitation method is reported and explored in more detail using X-ray diffraction, thermogravimetric analysis, and hydrogen temperature-programmed reduction. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy-dispersive X-ray spectroscopy (EDXS) give further evidence of the presence of Cu-containing nanoparticles on the Ni–N–C supports while revealing an additional relationship between the nanoparticle’s composition and the electrode’s electrocatalytic performance. Compared to the benchmark carbon black-supported Cu catalysts, Ni–N–C-supported Cu delivers up to a 2-fold increase in the partial C2H4 current density at −1.05 VRHE (C1/C2 = 0.67) and a concomitant 10-fold increase of the CO partial current density. The enhanced ethylene production metrics, obtained by virtue of the higher intrinsic activity of the Ni–N–C support, point out toward a synergistic action between the two catalytic functionalities. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000508467700015 | Publication Date | 2020-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 24 | Open Access | OpenAccess |
Notes | ; N.D. acknowledges sponsoring from the research foundation of Flanders (FWO) in the frame of a postdoctoral grant (12Y3919N N.D.). J.H. greatly acknowledges the Research Foundation Flanders (FWO) for support through a postdoctoral fellowship (28761). T.V.E. and P.C. acknowledge financial support from the EU-Partial-PGMs project (H2020NMP-686086). The authors also acknowledge financial support from the university research fund (BOF-GOA PS ID No. 33928). ; | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:165326 | Serial | 6286 | ||
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Cidu, R.; Fanfani, L.; Shand, P.; Edmunds, W.M.; Van 't dack, L.; Gijbels, R. | ||||
Title | Hydrogeochemical exploration for gold in the Osilo area, Sardinia, Italy | Type | A1 Journal article | ||
Year | 1995 | Publication | Applied geochemistry | Abbreviated Journal | Appl Geochem |
Volume | 10 | Issue | Pages | 517-530 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | A1995TP12700003 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0883-2927; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.268 | Times cited | 10 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:12273 | Serial | 1536 | ||
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Author ![]() |
Cleiren, E.; Heijkers, S.; Ramakers, M.; Bogaerts, A. | ||||
Title | Dry Reforming of Methane in a Gliding Arc Plasmatron: Towards a Better Understanding of the Plasma Chemistry | Type | A1 Journal article | ||
Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume | 10 | Issue | 20 | Pages | 4025-4036 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Dry reforming of methane (DRM) in a gliding arc plasmatron is studied for different CH4 fractions in the mixture. The CO2 and CH4 conversions reach their highest values of approximately 18 and 10%, respectively, at 25% CH4 in the gas mixture, corresponding to an overall energy cost of 10 kJ L@1 (or 2.5 eV per molecule) and an energy efficiency of 66%. CO and H2 are the major products, with the formation of smaller fractions of C2Hx (x=2, 4, or 6) compounds and H2O. A chemical kinetics model is used to investigate the underlying chemical processes. The calculated CO2 and CH4 conversion and the energy efficiency are in good agreement with the experimental data. The model calculations reveal that the reaction of CO2 (mainly at vibrationally excited levels) with H radicals is mainly responsible for the CO2 conversion, especially at higher CH4 fractions in the mixture, which explains why the CO2 conversion increases with increasing CH4 fraction. The main process responsible for CH4 conversion is the reaction with OH radicals. The excellent energy efficiency can be explained by the non-equilibrium character of the plasma, in which the electrons mainly activate the gas molecules, and by the important role of the vibrational kinetics of CO2. The results demonstrate that a gliding arc plasmatron is very promising for DRM. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000413565100012 | Publication Date | 2017-10-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.226 | Times cited | 23 | Open Access | OpenAccess |
Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Federaal Wetenschapsbeleid; | Approved | Most recent IF: 7.226 | ||
Call Number | PLASMANT @ plasmant @c:irua:146665 | Serial | 4759 | ||
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Author ![]() |
Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. | ||||
Title | Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity | Type | A1 Journal article | ||
Year | 2004 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
Volume | 108 | Issue | Pages | 13905-13912 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000224164000003 | Publication Date | 2004-09-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.177 | Times cited | 13 | Open Access | |
Notes | Fwo; Iuap P5/01 | Approved | Most recent IF: 3.177; 2004 IF: 3.834 | ||
Call Number | UA @ lucian @ c:irua:49014 | Serial | 92 | ||
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Author ![]() |
Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. | ||||
Title | Characterization of single-wall carbon nanotubes produced by CCVD method | Type | A1 Journal article | ||
Year | 2001 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 345 | Issue | Pages | 11-17 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000171066300003 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2001 IF: 2.364 | |||
Call Number | UA @ lucian @ c:irua:54775 | Serial | 332 | ||
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Author ![]() |
Colomer, J.-F.; Bister, G.; Willems, I.; Konya, Z.; Fonseca, A.; Van Tendeloo, G.; Nagy, J.B. | ||||
Title | Synthesis of single wall carbon nanotubes by catalytic decomposition of hydrocarbons | Type | A1 Journal article | ||
Year | 1999 | Publication | Chemical communications | Abbreviated Journal | Chem Commun |
Volume | Issue | Pages | 1343-1344 | ||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000082398800037 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-7345;1364-548X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.319 | Times cited | 110 | Open Access | |
Notes | Approved | Most recent IF: 6.319; 1999 IF: 3.477 | |||
Call Number | UA @ lucian @ c:irua:29719 | Serial | 3459 | ||
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Author ![]() |
Colomer, J.-F.; Henrard, L.; Launois, P.; Van Tendeloo, G.; Lucas, A.A.; Lambin, P. | ||||
Title | Bundles of identical double-walled carbon nanotubes | Type | A1 Journal article | ||
Year | 2004 | Publication | Chemical communications | Abbreviated Journal | Chem Commun |
Volume | Issue | 22 | Pages | 2592-2593 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000225375100035 | Publication Date | 2004-09-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-7345;1364-548X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.319 | Times cited | 13 | Open Access | |
Notes | Approved | Most recent IF: 6.319; 2004 IF: 3.997 | |||
Call Number | UA @ lucian @ c:irua:54875 | Serial | 263 | ||
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Author ![]() |
Colomer, J.-F.; Henrard, L.; Van Tendeloo, G.; Lucas, A.; Lambin, P. | ||||
Title | Study of the packing of double-walled carbon nanotubes into bundles by transmission electron microscopy and electron diffraction | Type | A1 Journal article | ||
Year | 2004 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
Volume | 14 | Issue | 4 | Pages | 603-606 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000220224100021 | Publication Date | 2004-02-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 27 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:54758 | Serial | 3339 | ||
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Author ![]() |
Colomer, J.-F.; Marega, R.; Traboulsi, H.; Meneghetti, M.; Van Tendeloo, G.; Bonifazi, D. | ||||
Title | Microwave-assisted bromination of double-walled carbon nanotubes | Type | A1 Journal article | ||
Year | 2009 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 21 | Issue | 20 | Pages | 4747-4749 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000270807800001 | Publication Date | 2009-09-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 46 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2009 IF: 5.368 | |||
Call Number | UA @ lucian @ c:irua:94504 | Serial | 2080 | ||
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Author ![]() |
Colomer, J.-F.; Piedigrosso, P.; Willems, I.; Journet, C.; Bernier, P.; Van Tendeloo, G.; Fonseca, A.; Nagy, J.B. | ||||
Title | Purification of catalytically produced multi-wall nanotubes | Type | A1 Journal article | ||
Year | 1998 | Publication | Journal of the Chemical Society : Faraday transactions: physical chemistry and chemical physics | Abbreviated Journal | J Chem Soc Faraday T |
Volume | 94 | Issue | Pages | 3753-3758 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000077634100034 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0956-5000;1364-5455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 92 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:25685 | Serial | 2740 | ||
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Author ![]() |
Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B. | ||||
Title | Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method | Type | A1 Journal article | ||
Year | 2000 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 317 | Issue | 1-2 | Pages | 83-89 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000085128300015 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 344 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2000 IF: 2.364 | |||
Call Number | UA @ lucian @ c:irua:103957 | Serial | 1782 | ||
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Author ![]() |
Corbel, G.; Attfield, J.P.; Hadermann, J.; Abakumov, A.M.; Alekseeva, A.M.; Rozova, M.G.; Antipov, E.V. | ||||
Title | Anion rearrangements in fluorinated Nd2CuO3.5 | Type | A1 Journal article | ||
Year | 2003 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 15 | Issue | Pages | 189-195 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000180368000029 | Publication Date | 2003-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 9 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2003 IF: 4.374 | |||
Call Number | UA @ lucian @ c:irua:40348 | Serial | 123 | ||
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Author ![]() |
Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. | ||||
Title | Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry B | Abbreviated Journal | J Phys Chem B |
Volume | 124 | Issue | 6 | Pages | 1082-1089 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000512222500015 | Publication Date | 2020-02-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1520-6106 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.3 | Times cited | Open Access | ||
Notes | We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. | Approved | Most recent IF: 3.3; 2020 IF: 3.177 | ||
Call Number | PLASMANT @ plasmant @c:irua:166488 | Serial | 6340 | ||
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Author ![]() |
Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. | ||||
Title | Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme | Type | A1 Journal article | ||
Year | 2013 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 14 | Issue | 13 | Pages | 2939-2946 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000324316000014 | Publication Date | 2013-07-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 9 | Open Access | |
Notes | Approved | Most recent IF: 3.075; 2013 IF: 3.360 | |||
Call Number | UA @ lucian @ c:irua:112278 | Serial | 3923 | ||
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Author ![]() |
Cortes-Gil, R.; Parker, D.R.; Pitcher, M.J.; Hadermann, J.; Clarke, S.J. | ||||
Title | Indifference of superconductivity and magnetism to size-mismatched cations in the layered iron arsenides Ba1-xNaxFe2As2 | Type | A1 Journal article | ||
Year | 2010 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 22 | Issue | 14 | Pages | 4304-4311 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The evolution of the structure, magnetic ordering, and superconductivity in the series Ba(1-x)Na(x)Fe(2)As(2) is reported up to the limiting Na-rich composition with x = 0.6; the more Na-rich compositions are unstable at high temperatures with respect to competing phases. The magnetic and superconducting behaviors of the Bai,Na,Fe,As, members are similar to those of the betterinvestigated Ba(1-x)Na(x)Fe(2)As(2) analogues. This is evidently a consequence of the quantitatively similar evolution of the structure of the FeAs layers in the two series. In Ba(1-x)Na(x)Fe(2)As(2) antiferromagnetic order and an associated structural distortion are evident for x <= 0.35 and superconductivity is evident when x exceeds 0.2. For 0.4 <= x <= 0.6 bulk superconductivity is evident, and the long-range antiferromagnetically ordered state is completely suppressed. The maximum T(c) in the Ba(1-x)Na(x)Fe(2)As(2) series, as judged by the onset of diamagnetism, is 34K in Ba(0.6)Na(0.4)Fe(2)As(2). Despite the large mis-match in sizes between the two electropositive cations which separate the FeAs layers, there is no evidence for ordering of these cations on the length scale probed by electron diffraction. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000280005300027 | Publication Date | 2010-07-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 31 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2010 IF: 6.400 | |||
Call Number | UA @ lucian @ c:irua:95594 | Serial | 1601 | ||
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Author ![]() |
Cotte, M.; Susini, J.; Dik, J.; Janssens, K. | ||||
Title | Synchrotron-based X-ray absorption spectroscopy for art conservation: looking back and looking forward | Type | A1 Journal article | ||
Year | 2010 | Publication | Accounts of chemical research | Abbreviated Journal | Accounts Chem Res |
Volume | 43 | Issue | 6 | Pages | 705-714 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | A variety of analytical techniques augmented by the use of synchrotron radiation (SR), such as X-ray fluorescence (SR-XRF) and X-ray diffraction (SR-XRD), are now readily available, and they differ little, conceptually, from their common laboratory counterparts. Because of numerous advantages afforded by SR-based techniques over benchtop versions, however, SR methods have become popular with archaeologists, art historians, curators, and other researchers in the field of cultural heritage (CH). Although the CH community now commonly uses both SR-XRF and SR-XRD, the use of synchrotron-based X-ray absorption spectroscopy (SR-XAS) techniques remains marginal, mostly because CH specialists rarely interact with SR physicists. In this Account, we examine the basic principles and capabilities of XAS techniques in art preservation. XAS techniques offer a combination of features particularly well-suited for the chemical analysis of works of art. The methods are noninvasive, have low detection limits, afford high lateral resolution, and provide exceptional chemical sensitivity. These characteristics are highly desirable for the chemical characterization of precious, heterogeneous, and complex materials. In particular, the chemical mapping capability, with high spatial resolution that provides information about local composition and chemical states, even for trace elements, is a unique asset. The chemistry involved in both the objects history (that is, during fabrication) and future (that is, during preservation and restoration treatments) can be addressed by XAS. On the one hand, many studies seek to explain optical effects occurring in historical glasses or ceramics by probing the molecular environment of relevant chromophores. Hence, XAS can provide insight into craft skills that were mastered years, decades, or centuries ago but were lost over the course of time. On the other hand, XAS can also be used to characterize unwanted reactions, which are then considered alteration phenomena and can dramatically alter the objects original visual properties. In such cases, the bulk elemental composition is usually unchanged. Hence, monitoring oxidation state (or, more generally, other chemical modifications) can be of great importance. Recent applications of XAS in art conservation are reviewed and new trends are discussed, highlighting the value (and future possibilities) of XAS, which remains, given its potential, underutilized in the CH community. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000278842500003 | Publication Date | 2010-01-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0001-4842 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 20.268 | Times cited | 74 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 20.268; 2010 IF: 21.852 | ||
Call Number | UA @ admin @ c:irua:83982 | Serial | 5861 | ||
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Author ![]() |
Créon, N.; Pérez, O.; Hadermann, J.; Klein, Y.; Hébert, S.; Hervieu, M.; Raveau, B. | ||||
Title | Double modulation and microstructure of the thermoelectric misfit compound \left[Ca2-yLnyCu0.7+yCo1.3-yO4\right]\left[CoO2\right]b_{1/b2} (Ln = Pr, Y and 0\leq y\leq1/3) | Type | A1 Journal article | ||
Year | 2006 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 18 | Issue | 22 | Pages | 5355-5362 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000241492900033 | Publication Date | 2006-10-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2006 IF: 5.104 | |||
Call Number | UA @ lucian @ c:irua:61846 | Serial | 755 | ||
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Author ![]() |
Cui, W.; Hu, Z.-Y.; Unocic, R.R.; Van Tendeloo, G.; Sang, X. | ||||
Title | Atomic defects, functional groups and properties in MXenes | Type | A1 Journal article | ||
Year | 2021 | Publication | Chinese Chemical Letters | Abbreviated Journal | Chinese Chem Lett |
Volume | 32 | Issue | 1 | Pages | 339-344 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties (e.g., electron transport, Li' adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000618541800057 | Publication Date | 2020-04-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1001-8417 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.932 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 1.932 | |||
Call Number | UA @ admin @ c:irua:177568 | Serial | 6777 | ||
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Author ![]() |
Cuypers, B.; Vermeylen, S.; Hammerschmid, D.; Trashin, S.; Rahemi, V.; Konijnenberg, A.; De Schutter, A.; Cheng, C.-H.C.; Giordano, D.; Verde, C.; De Wael, K.; Sobott, F.; Dewilde, S.; Van Doorslaer, S. | ||||
Title | Antarctic fish versus human cytoglobins : the same but yet so different | Type | A1 Journal article | ||
Year | 2017 | Publication | Journal of inorganic biochemistry | Abbreviated Journal | J Inorg Biochem |
Volume | 173 | Issue | Pages | 66-78 | |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | The cytoglobins of the Antarctic fish Chaenocephalus aceratus and Dissostichus mawsoni have many features in common with human cytoglobin. These cytoglobins are heme proteins in which the ferric and ferrous forms have a characteristic hexacoordination of the heme iron, i.e. axial ligation of two endogenous histidine residues, as confirmed by electron paramagnetic resonance, resonance Raman and optical absorption spectroscopy. The combined spectroscopic analysis revealed only small variations in the heme-pocket structure, in line with the small variations observed for the redox potential. Nevertheless, some striking differences were also discovered. Resonance Raman spectroscopy showed that the stabilization of an exogenous heme ligand, such as CO, occurs differently in human cytoglobin in comparison with Antarctic fish cytoglobins. Furthermore, while it has been extensively reported that human cytoglobin is essentially monomeric and can form an intramolecular disulfide bridge that can influence the ligand binding kinetics, 3D modeling of the Antarctic fish cytoglobins indicates that the cysteine residues are too far apart to form such an intramolecular bridge. Moreover, gel filtration and mass spectrometry reveal the occurrence of non-covalent multimers (up to pentamers) in the Antarctic fish cytoglobins that are formed at low concentrations. Stabilization of these oligomers by disulfide-bridge formation is possible, but not essential. If intermolecular disulfide bridges are formed, they influence the heme-pocket structure, as is shown by EPR measurements. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000405159600007 | Publication Date | 2017-04-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0162-0134 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.348 | Times cited | 7 | Open Access | |
Notes | ; The authors acknowledge the support of the University of Antwerp GOA-BOF funding (28312), FWO funding (G.0687.13) and the Hercules foundation for funding of the Synapt G2 instrument. This study was carried out in the framework of the SCAR program “Antarctic Thresholds – Ecosystem Resilience and Adaptation” (AnT-ERA). It was financially supported by the Italian National Program for Antarctic Research (PNRA). Research of A. De Schutter is funded by a PhD grant of the Agency for Innovation by Science and Technology (121339) (IWT, Belgium). C-H C. Cheng acknowledges funding support from US National Science Foundation Polar Programs (ANT-1142158). ; | Approved | Most recent IF: 3.348 | ||
Call Number | UA @ admin @ c:irua:144826 | Serial | 5474 | ||
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Author ![]() |
d' Hondt, H.; Abakumov, A.M.; Hadermann, J.; Kalyuzhnaya, A.S.; Rozova, M.G.; Antipov, E.V.; Van Tendeloo, G. | ||||
Title | Tetrahedral chain order in the Sr2Fe2O5 brownmillerite | Type | A1 Journal article | ||
Year | 2008 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 20 | Issue | 22 | Pages | 7188-7194 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The crystal structure of the Sr2Fe2O5 brownmillerite has been investigated using electron diffraction and high resolution electron microscopy. The Sr2Fe2O5 structure demonstrates two-dimensional order: the tetrahedral chains with two mirror-related configurations (L and R) are arranged within the tetrahedral layers according to the −L−R−L−R− sequence, and the layers themselves are displaced with respect to each other over 1/2[111] or 1/2[11] vectors of the brownmillerite unit cell, resulting in different ordered stacking variants. A unified superspace model is constructed for ordered stacking sequences in brownmillerites based on the average brownmillerite structure with a = 5.5298(4)Å, b = 15.5875(12)Å, c = 5.6687(4)Å, and (3 + 1)-dimensional superspace group I2/m(0βγ)0s, q = βb* + γc*, 0 ≤ β ≤ 1/2, 0 ≤ γ ≤ 1. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000261002200039 | Publication Date | 2008-10-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 64 | Open Access | |
Notes | Iap Vi | Approved | Most recent IF: 9.466; 2008 IF: 5.046 | ||
Call Number | UA @ lucian @ c:irua:72945 | Serial | 3511 | ||
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Author ![]() |
d' Hondt, H.; Hadermann, J.; Abakumov, A.M.; Kalyuzhnaya, A.S.; Rozova, M.G.; Tsirlin, A.A.; Tan, H.; Verbeeck, J.; Antipov, E.V.; Van Tendeloo, G. | ||||
Title | Synthesis, crystal structure and magnetic properties of the Sr2Al0.78Mn1.22O5.2 anion-deficient layered perovskite | Type | A1 Journal article | ||
Year | 2009 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
Volume | 182 | Issue | 2 | Pages | 356-363 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A new layered perovskite Sr2Al0.78Mn1.22O5.2 has been synthesized by solid state reaction in a sealed evacuated silica tube. The crystal structure has been determined using electron diffraction, high-resolution electron microscopy, and high-angle annular dark field imaging and refined from X-ray powder diffraction data (space group P4/mmm, a=3.89023(5) Å, c=7.8034(1) Å, RI=0.023, RP=0.015). The structure is characterized by an alternation of MnO2 and (Al0.78Mn0.22)O1.2 layers. Oxygen atoms and vacancies, as well as the Al and Mn atoms in the (Al0.78Mn0.22)O1.2 layers are disordered. The local atomic arrangement in these layers is suggested to consist of short fragments of brownmillerite-type tetrahedral chains of corner-sharing AlO4 tetrahedra interrupted by MnO6 octahedra, at which the chain fragments rotate over 90°. This results in an averaged tetragonal symmetry. This is confirmed by the valence state of Mn measured by EELS. The relationship between the Sr2Al0.78Mn1.22O5.2 tetragonal perovskite and the parent Sr2Al1.07Mn0.93O5 brownmillerite is discussed. Magnetic susceptibility measurements indicate spin glass behavior of Sr2Al0.78Mn1.22O5.2. The lack of long-range magnetic ordering contrasts with Mn-containing brownmillerites and is likely caused by the frustration of interlayer interactions due to presence of the Mn atoms in the (Al0.78Mn0.22)O1.2 layers. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000263124700022 | Publication Date | 2008-11-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-4596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.299 | Times cited | 12 | Open Access | |
Notes | Iap Vi | Approved | Most recent IF: 2.299; 2009 IF: 2.340 | ||
Call Number | UA @ lucian @ c:irua:72943 | Serial | 3450 | ||
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Author ![]() |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. | ||||
Title | The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes | Type | A1 Journal article | ||
Year | 2017 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 687 | Issue | Pages | 188-193 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000412453700030 | Publication Date | 2017-09-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 2 | Open Access | Not_Open_Access: Available from 01.11.2019 |
Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 1.815 | ||
Call Number | UA @ lucian @ c:irua:146646 | Serial | 4795 | ||
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Author ![]() |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. | ||||
Title | van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 23139-23146 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000382109300040 | Publication Date | 2016-07-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 6 | Open Access | |
Notes | ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:135701 | Serial | 4311 | ||
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Author ![]() |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. | ||||
Title | A first principles study of p-type defects in LaCrO3 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 34 | Pages | 22870-22876 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000408671600026 | Publication Date | 2017-08-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 16 | Open Access | OpenAccess |
Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:145621 | Serial | 4735 | ||
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Author ![]() |
Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. | ||||
Title | A systematic study of various 2D materials in the light of defect formation and oxidation | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 3 | Pages | 1089-1099 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000456147000009 | Publication Date | 2018-12-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 1 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:156715 | Serial | 5267 | ||
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Author ![]() |
Dachraoui, W.; Hadermann, J.; Abakumov, A.M.; Tsirlin, A.A.; Batuk, D.; Glazyrin, K.; McCammon, C.; Dubrovinsky, L.; Van Tendeloo, G. | ||||
Title | Local oxygen-vacancy ordering and twinned octahedral tilting pattern in the Bi0.81Pb0.19FeO2.905 cubic perovskite | Type | A1 Journal article | ||
Year | 2012 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 24 | Issue | 7 | Pages | 1378-1385 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The structure of Bi0.81Pb0.19FeO2.905 was investigated on different length scales using a combination of electron diffraction, high-resolution scanning transmission electron microscopy, synchrotron X-ray powder diffraction, and Mössbauer spectroscopy. In the 80300 K temperature range, the average crystal structure of Bi0.81Pb0.19FeO2.905 is a cubic Pm3̅m perovskite with a = 3.95368(3) Å at T = 300 K. The (Pb2+, Bi3+) cations and O2 anions are randomly displaced along the 110 cubic directions, indicating the steric activity of the lone pair on the Pb2+ and Bi3+ cations and a tilting distortion of the perovskite framework. The charge imbalance induced by the heterovalent Bi3+ → Pb2+ substitution is compensated by the formation of oxygen vacancies preserving the trivalent state of the Fe cations. On a short scale, oxygen vacancies are located in anion-deficient (FeO1.25) layers that are approximately 6 perovskite unit cells apart and transform every sixth layer of the FeO6 octahedra into a layer with a 1:1 mixture of corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids. The anion-deficient layers act as twin planes for the octahedral tilting pattern of adjacent perovskite blocks. They effectively randomize the octahedral tilting and prevent the cooperative distortion of the perovskite framework. The disorder in the anion sublattice impedes cooperative interactions of the local dipoles induced by the off-center displacements of the Pb and Bi cations. Magnetic susceptibility measurements evidence the antiferromagnetic ordering in Bi0.81Pb0.19FeO2.905 at low temperatures. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000302487500018 | Publication Date | 2012-03-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 27 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2012 IF: 8.238 | |||
Call Number | UA @ lucian @ c:irua:97389 | Serial | 1829 | ||
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Author ![]() |
Dachraoui, W.; Yang, T.; Liu, C.; Ling, G.; Hadermann, J.; Van Tendeloo, G.; Llobet, A.; Greenblatt, M. | ||||
Title | Short-range layered A-site ordering in double perovskites NaLaBB'O6 (B = Mn, Fe; B' = Nb, Ta) | Type | A1 Journal article | ||
Year | 2011 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 23 | Issue | 9 | Pages | 2398-2406 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The new compounds NaLaFeTaO6, NaLaFeNbO6, NaLaMnTaO6, and NaLaMnNbO6 have been synthesized and characterized with a combination of transmission electron microscopy, X-ray powder diffraction (XRPD), neutron powder diffraction (NPD), and magnetization measurements. Through electron microscopy study, a local layered order of the A-cations has been detected without the typical occurrence of rock salt order at the B-cation site. Satellite reflections in the electron diffraction related to the local layered order are not visible on the XRPD or NPD patterns. The occurrence of local layered order is supported by pair distribution function analysis, which also reveals the presence of uncorrelated displacements of the Nb and Ta cations. The octahedra are tilted according to the system a−b+a−, and the coordinates were refined from XRPD and NPD with a disordered cation distribution in the space group Pnma. The magnetic exchange interactions in NaLaFeTaO6 and NaLaFeNbO6 are antiferromagnetic, while they are ferromagnetic in NaLaMnTaO6 and NaLaMnNbO6. Long-range magnetic ordering is not observed down to 4 K for any of the compositions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000290063600016 | Publication Date | 2011-04-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 14 | Open Access | |
Notes | Esteem 026019 | Approved | Most recent IF: 9.466; 2011 IF: 7.286 | ||
Call Number | UA @ lucian @ c:irua:89944 | Serial | 2996 | ||
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Author ![]() |
Daems, E.; Moro, G.; Campos, R.; De Wael, K. | ||||
Title | Mapping the gaps in chemical analysis for the characterisation of aptamer-target interactions | Type | A1 Journal article | ||
Year | 2021 | Publication | Trac-Trends In Analytical Chemistry | Abbreviated Journal | Trac-Trend Anal Chem |
Volume | 142 | Issue | Pages | 116311 | |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | Aptamers are promising biorecognition elements with a wide applicability from therapeutics to bio-sensing. However, to successfully use these biomolecules, a complete characterisation of their bindingperformance in the presence of the target is crucial. Several multi-analytical approaches have been re-ported including techniques to describe kinetic and thermodynamic aspects of the aptamer-targetinteraction, and techniques which allow an in-depth understanding of the aptamer-target structures.Recent literature shows the need of a critical data interpretation, a combination of characterisationtechniques and suggests the key role of the characterisation protocol design. Indeed, thefinal applicationof the aptamer should be considered before choosing the characterisation method. All the limitations andcapabilities of the analytical tools in use for aptamer characterisation should be taken into account. Here,we present a critical overview of the current methods and multi-analytical approaches to study aptamer-target binding, aiming to provide researchers with guidelines for the design of characterisation protocols. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000682179000010 | Publication Date | 2021-04-28 | |
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ISSN | 0165-9936; 1879-3142 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.442 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 8.442 | |||
Call Number | UA @ admin @ c:irua:179407 | Serial | 8203 | ||
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Author ![]() |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
Title | Ionized water confined in graphene nanochannels | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 18 | Pages | 9285-9295 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472922500028 | Publication Date | 2019-03-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | |
Notes | ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:161377 | Serial | 5419 | ||
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