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Author | Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K. | ||||
Title | MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science | Type | A1 Journal article | ||
Year | 2011 | Publication | Computer physics communications | Abbreviated Journal | Comput Phys Commun |
Volume | 182 | Issue | 12 | Pages | 2567-2579 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000295769700014 | Publication Date | 2011-07-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0010-4655; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.936 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 3.936; 2011 IF: 3.268 | |||
Call Number | UA @ lucian @ c:irua:93288 | Serial | 2208 | ||
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Author | Paria Sena, R.; Babaryk, A.A.; Khainakov, S.; Garcia-Granda, S.; Slobodyanik, N.S.; Van Tendeloo, G.; Abakumov, A.M.; Hadermann, J. | ||||
Title | A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)36.3O94 with advanced transmission electron microscopy and neutron diffraction | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | Dalton T |
Volume | 45 | Issue | 45 | Pages | 973-979 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The crystal structure of the K6.4Nb28.2Ta8.1O94 pseudo-tetragonal tungsten bronze-type oxide was determined using a combination of X-ray powder diffraction, neutron diffraction and transmission electron microscopy techniques, including electron diffraction, high angle annular dark field scanning transmission electron microscopy (HAADF-STEM), annular bright field STEM (ABF-STEM) and energy-dispersive X-ray compositional mapping (STEM-EDX). The compound crystallizes in the space group Pbam with unit cell parameters a = 37.468(9) A, b = 12.493(3) A, c = 3.95333(15) A. The structure consists of corner sharing (Nb,Ta)O6 octahedra forming trigonal, tetragonal and pentagonal tunnels. All tetragonal tunnels are occupied by K(+) ions, while 1/3 of the pentagonal tunnels are preferentially occupied by Nb(5+)/Ta(5+) and 2/3 are occupied by K(+) in a regular pattern. A fractional substitution of K(+) in the pentagonal tunnels by Nb(5+)/Ta(5+) is suggested by the analysis of the HAADF-STEM images. In contrast to similar structures, such as K2Nb8O21, also parts of the trigonal tunnels are fractionally occupied by K(+) cations. | ||||
Address | Electron Microscopy for Materials Research (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium. joke.hadermann@uantwerpen.be babaryk@univ.kiev.ua | ||||
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Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000367614700018 | Publication Date | 2015-11-23 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1477-9226 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.029 | Times cited | 6 | Open Access | |
Notes | We thank Dr E. Suard and Dr O. Fabello for assistance in collecting the neutron diffraction data. R.P.S. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Grant No. 246791-COUNTATOMS. The titan microscope was partly funded by the Hercules fund from the Flemish Government. The authors acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative. Reference No. 312483-ESTEEM2. AAB acknowledges the JSPDS ICDD Grant-in-Aid program (12-02).; esteem2jra1; esteem2jra2 | Approved | Most recent IF: 4.029 | ||
Call Number | c:irua:130408 c:irua:130408 | Serial | 3998 | ||
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Author | Barreca, D.; Carraro, G.; Maccato, C.; Altantzis, T.; Kaunisto, K.; Gasparotto, A. | ||||
Title | Controlled Growth of Supported ZnO Inverted Nanopyramids with Downward Pointing Tips | Type | A1 Journal article | ||
Year | 2018 | Publication | Crystal growth & design | Abbreviated Journal | Cryst Growth Des |
Volume | Issue | Pages | acs.cgd.8b00198 | ||
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | High purity porous ZnO nanopyramids with controllable properties are grown on their tips on Si(100) substrates by means of a catalyst-free vapor phase deposition route in a wet oxygen reaction environment. The system degree of preferential [001] orientation, as well as nanopyramid size, geometrical shape and density distribution, can be finely tuned by varying the growth temperature between 300 and 400°C, whereas higher temperatures lead to more compact systems with a three-dimensional (3D) morphology. A growth mechanism of the obtained ZnO nanostructures based on a self-catalytic vapor-solid (VS) mode is proposed, in order to explain the evolution of nanostructure morphologies as a function of the adopted process conditions. The results obtained by a thorough chemico-physical characterization enable to get an improved control over the properties of ZnO nanopyramids grown by this technique. Taken together, they are of noticeable importance not only for fundamental research on ZnO nanomaterials with controlled nano-organization, but also to tailor ZnO functionalities in view of various potential applications. |
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Language | Wos | 000429508200073 | Publication Date | 2018-03-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1528-7483 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.055 | Times cited | 6 | Open Access | OpenAccess |
Notes | This work has been supported by Padova University ex-60% 2015–2017, P-DiSC #03BIRD2016-UNIPD projects and ACTION post-doc fellowship. T. A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO, Belgium). Thanks are also due to Dr. Rosa Calabrese (Department of Chemical Sciences, Padova University, Italy) and to Dr. T.-P. Ruoko (Department of Chemistry and Bioengineering, Tampere University of Technology, Finland) for skilful technical support. | Approved | Most recent IF: 4.055 | ||
Call Number | EMAT @ emat @c:irua:149514 | Serial | 4904 | ||
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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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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000382109300040 | Publication Date | 2016-07-27 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 6 | Open Access | |
Notes | ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:135701 | Serial | 4311 | ||
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Author | Attri, P.; Han, J.; Choi, S.; Choi, E.H.; Bogaerts, A.; Lee, W. | ||||
Title | CAP modifies the structure of a model protein from thermophilic bacteria: mechanisms of CAP-mediated inactivation | Type | A1 Journal article | ||
Year | 2018 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 8 | Issue | 1 | Pages | 10218 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma (CAP) has great potential for sterilization in the food industry, by deactivation of thermophilic bacteria, but the underlying mechanisms are largely unknown. Therefore, we investigate here whether CAP is able to denature/modify protein from thermophilic bacteria. We focus on MTH1880 (MTH) from Methanobacterium thermoautotrophicum as model protein, which we treated with dielectric barrier discharge (DBD) plasma operating in air for 10, 15 and 20 mins. We analysed the structural changes of MTH using circular dichroism, fluorescence and NMR spectroscopy, as well as the thermal and chemical denaturation, upon CAP treatment. Additionally, we performed molecular dynamics (MD) simulations to determine the stability, flexibility and solvent accessible surface area (SASA) of both the native and oxidised protein. | ||||
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Language | Wos | 000437414500004 | Publication Date | 2018-06-29 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 6 | Open Access | OpenAccess |
Notes | We gratefully acknowledge the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). This work was also supported by NRF-2017R1A2B2008483 to W.L. through the National Research Foundation of Korea (NRF) and BK+ program (J.H.). E.H.C. acknowledges the NRF (NRF-2016K1A4A3914113 and No. 20100027963). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. | Approved | Most recent IF: 4.259 | ||
Call Number | PLASMANT @ plasmant @c:irua:152817c:irua:152431 | Serial | 5002 | ||
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Author | Berthelot, A.; Bogaerts, A. | ||||
Title | Pinpointing energy losses in CO 2 plasmas – Effect on CO 2 conversion | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of CO2 utilization | Abbreviated Journal | J Co2 Util |
Volume | 24 | Issue | Pages | 479-499 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma technology is gaining increasing interest for CO2 conversion, but to maximize the energy efficiency, it is important to track the different energy transfers taking place in the plasma. In this paper, we study these mechanisms by a 0D chemical kinetics model, including the vibrational kinetics, for different conditions of reduced electric field, gas temperature and ionization degree, at a pressure of 100 mbar. Our model predicts a maximum conversion and energy efficiency of 32% and 47%, respectively, at conditions that are particularly beneficial for energy efficient CO2 conversion, i.e. a low reduced electric field (10 Td) and a low gas temperature (300 K). We study the effect of the efficiency by which the vibrational energy is used to dissociate CO2, as well as of the activation energy of the reaction CO2+O→CO+O2, to elucidate the theoretical limitations to the energy efficiency. Our model reveals that these parameters are mainly responsible for the limitations in the energy efficiency. By varying these parameters, we can reach a maximum conversion and energy efficiency of 86%. Finally, we derive an empirical formula to estimate the maximum possible energy efficiency that can be reached under the assumptions of the model. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000428234500054 | Publication Date | 2018-03-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2212-9820 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.292 | Times cited | 6 | Open Access | Not_Open_Access: Available from 16.03.2020 |
Notes | We acknowledge financial support from the European Union's Seventh Framework Program for research, technological development and demonstration under grant agreement no. 606889. The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We would also like to thank Prof. Richard van de Sanden (DIFFER) for the interesting talks. | Approved | Most recent IF: 4.292 | ||
Call Number | PLASMANT @ plasmant @c:irua:149645 | Serial | 4912 | ||
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Author | Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C. | ||||
Title | Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods | Type | A1 Journal article | ||
Year | 2018 | Publication | Particle and particle systems characterization | Abbreviated Journal | Part Part Syst Char |
Volume | 35 | Issue | 35 | Pages | 1800051 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000441893400002 | Publication Date | 2018-06-10 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0934-0866 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.474 | Times cited | 6 | Open Access | OpenAccess |
Notes | This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara | Approved | Most recent IF: 4.474 | ||
Call Number | EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 | Serial | 5010 | ||
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Author | Heijkers, S.; Bogaerts, A. | ||||
Title | CO2Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling | Type | A1 Journal article | ||
Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 121 | Issue | 41 | Pages | 22644-22655 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000413617900007 | Publication Date | 2017-10-19 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 6 | Open Access | OpenAccess |
Notes | Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @c:irua:147436 | Serial | 4801 | ||
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Author | Sanchez-Iglesias, A.; Jenkinson, K.; Bals, S.; Liz-Marzan, L.M. | ||||
Title | Kinetic regulation of the synthesis of pentatwinned gold nanorods below room temperature | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 125 | Issue | 43 | Pages | 23937-23944 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The synthesis of gold nanorods requires the presence of symmetry-breaking and shape-directing additives, among which bromide ions and quaternary ammonium surfactants have been reported as essential. As a result, hexadecyltrimethylammonium bromide (CTAB) has been selected as the most efficient surfactant to direct anisotropic growth. One of the difficulties arising from this selection is the low solubility of CTAB in water at room temperature, and therefore the seeded growth of gold nanorods is usually performed at 25 degrees C or above, which has restricted so far the analysis of kinetic effects derived from lower temperatures. We report a systematic study of the synthesis of gold nanorods from pentatwinned seeds using hexadecyltrimethylammonium chloride (CTAC) as the principal surfactant and a low concentration of bromide as shape-directing agent. Under these conditions, the synthesis can be performed at temperatures as low as 8 degrees C, and the corresponding kinetic effects can be studied, resulting in temperature-controlled aspect ratio tunability. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000716453300038 | Publication Date | 2021-10-23 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 6 | Open Access | OpenAccess |
Notes | realnano; sygmaSB; This work was supported by the National Science Foundation (NSF) under award NSF CHE-1808502 (P.C. and I.J.). This work made use of the EPIC facility of Northwestern University's NUANCE Center, which has received support from the SHyNE Resource (NSF ECCS-2025633), the IIN, and Northwestern's MRSEC program (NSF DMR-1720139). D.A E. and S.B. acknowledge funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 REALNANO and Grant Agreement No. 731019 EUSMI). | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:184104 | Serial | 6868 | ||
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Author | Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. | ||||
Title | Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study | Type | A1 Journal article | ||
Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 117 | Issue | 38 | Pages | 19442-19453 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface. | ||||
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Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000330162500022 | Publication Date | 2013-08-28 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
Call Number | UA @ lucian @ c:irua:114855 | Serial | 170 | ||
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Author | Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. | ||||
Title | Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review applied | Abbreviated Journal | Phys Rev Appl |
Volume | 8 | Issue | 3 | Pages | 034017 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. | ||||
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Publisher | American Physical Society | Place of Publication | College Park, Md | Editor | |
Language | Wos | 000411460400001 | Publication Date | 2017-09-22 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 2331-7019 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.808 | Times cited | 6 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 4.808 | |||
Call Number | UA @ lucian @ c:irua:146741 | Serial | 4785 | ||
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Author | Cassidy, S.J.; Batuk, M.; Batuk, D.; Hadermann, J.; Woodruff, D.N.; Thompson, A.L.; Clarke, S.J. | ||||
Title | Complex Microstructure and Magnetism in Polymorphic CaFeSeO | Type | A1 Journal article | ||
Year | 2016 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 55 | Issue | 55 | Pages | 10714-10726 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The structural complexity of the antiferromagnetic oxide selenide CaFeSeO is described. The compound contains puckered FeSeO layers composed of FeSe2O2 tetrahedra sharing all their vertexes. Two polymorphs coexist that can be derived from an archetype BaZnSO structure by cooperative tilting of the FeSe2O2 tetrahedra. The polymorphs differ in the relative arrangement of the puckered layers of vertex-linked FeSe2O2 tetrahedra. In a noncentrosymmetric Cmc21 polymorph (a = 3.89684(2) A, b = 13.22054(8) A, c = 5.93625(2) A) the layers are related by the C-centering translation, while in a centrosymmetric Pmcn polymorph, with a similar cell metric (a = 3.89557(6) A, b = 13.2237(6) A, c = 5.9363(3) A), the layers are related by inversion. The compound shows long-range antiferromagnetic order below a Neel temperature of 159(1) K with both polymorphs showing antiferromagnetic coupling via Fe-O-Fe linkages and ferromagnetic coupling via Fe-Se-Fe linkages within the FeSeO layers. The magnetic susceptibility also shows evidence for weak ferromagnetism which is modeled in the refinements of the magnetic structure as arising from an uncompensated spin canting in the noncentrosymmetric polymorph. There is also a spin glass component to the magnetism which likely arises from the disordered regions of the structure evident in the transmission electron microscopy. | ||||
Address | Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QR, United Kingdom | ||||
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Language | English | Wos | 000385785700085 | Publication Date | 2016-10-05 |
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ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | Times cited | 6 | Open Access | |
Notes | We acknowledge the financial support of the EPSRC (Grants EP/I017844/1 and EP/M020517/1), the Leverhulme Trust (RPG-2014-221), and the Diamond Light Source (studentship support for S. J. Cassidy). We thank the ESTEEM2 network for enabling the electron microscopy investigations and the ISIS facility and the Diamond Light Source Ltd. for the award of beam time. We thank Dr. P. Manuel for assistance on WISH, Dr. R. I. Smith for assistance on GEM and POLARIS, and Dr. C. Murray and Dr. A. Baker for assistance on I11. | Approved | Most recent IF: 4.857 | ||
Call Number | EMAT @ emat @ c:irua:136823 | Serial | 4312 | ||
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Author | Tang, Y.; Hunter, E.C.; Battle, P.D.; Hendrickx, M.; Hadermann, J.; Cadogan, J.M. | ||||
Title | Ferrimagnetism as a consequence of unusual cation ordering in the Perovskite SrLa2FeCoSbO9 | Type | A1 Journal article | ||
Year | 2018 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 57 | Issue | 12 | Pages | 7438-7445 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A polycrystalline sample of SrLa2FeCoSbO9 has been prepared in a solid-state reaction and studied by a combination of electron microscopy, magnetometry, Mossbauer spectroscopy, X-ray diffraction, and neutron diffraction. The compound adopts a monoclinic (space group P2(1)/n; a = 5.6218(6), b = 5.6221(6), c = 7.9440(8) angstrom, beta = 90.050(7)degrees at 300 K) perovskite-like crystal structure with two crystallographically distinct six-coordinate sites. One of these sites is occupied by 2/3 Co-2(+),1/3 Fe3+ and the other by 2/3 Sb5+, 1/3 Fe3+. This pattern of cation ordering results in a transition to a ferrimagnetic phase at 215 K. The magnetic moments on nearest-neighbor, six-coordinate cations align in an antiparallel manner, and the presence of diamagnetic Sb5+ on only one of the two sites results in a nonzero remanent magnetization of similar to 1 mu(B) per formula unit at 5 K. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Easton, Pa | Editor | ||
Language | Wos | 000436023800073 | Publication Date | 2018-05-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | Times cited | 6 | Open Access | Not_Open_Access |
Notes | ; PDB, ECH, and JH acknowledge support from EPSRC under grant EP/M0189954/1. We would like to thank the STFC for the award of beamtime at the ISIS Neutron and Muon Source (RB 1610100), and we thank Dr. I. da Silva for the assistance provided. We also thank Dr. R Paria Sena for help with the HAADF-STEM and STEM-EDX experiments. ; | Approved | Most recent IF: 4.857 | ||
Call Number | UA @ lucian @ c:irua:152485 | Serial | 5103 | ||
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Author | Batuk, M.; Batuk, D.; Tsirlin, A.A.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G. | ||||
Title | Homologous series of layered perovskites An+1BnO3n-1Cl : crystal and magnetic structure of a new oxychloride Pb4BiFe4O11Cl | Type | A1 Journal article | ||
Year | 2013 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 52 | Issue | 4 | Pages | 2208-2218 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The nuclear and magnetic structure of a novel oxychloride Pb4BiFe4O11Cl has been studied over the temperature range 1.5700 K using a combination of transmission electron microscopy and synchrotron and neutron powder diffraction [space group P4/mbm, a = 5.5311(1) Å, c = 19.586(1) Å, T = 300 K]. Pb4BiFe4O11Cl is built of truncated (Pb,Bi)3Fe4O11 quadruple perovskite blocks separated by CsCl-type (Pb,Bi)2Cl slabs. The perovskite blocks consist of two layers of FeO6 octahedra located between two layers of FeO5 tetragonal pyramids. The FeO6 octahedra rotate about the c axis, resulting in a √2ap × √2ap × c superstructure. Below TN = 595(17) K, Pb4BiFe4O11Cl adopts a G-type antiferromagnetic structure with the iron magnetic moments confined to the ab plane. The ordered magnetic moments at 1.5 K are 3.93(3) and 3.62(4) μB on the octahedral and square-pyramidal iron sites, respectively. Pb4BiFe4O11Cl can be considered a member of the perovskite-based An+1BnO3n1Cl homologous series (A = Pb/Bi; B = Fe) with n = 4. The formation of a subsequent member of the series with n = 5 is also demonstrated. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Easton, Pa | Editor | ||
Language | Wos | 000315255200067 | Publication Date | 2013-02-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-1669;1520-510X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | Times cited | 6 | Open Access | |
Notes | Countatoms | Approved | Most recent IF: 4.857; 2013 IF: 4.794 | ||
Call Number | UA @ lucian @ c:irua:106185 | Serial | 1486 | ||
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Author | Batuk, M.; Turner, S.; Abakumov, A.M.; Batuk, D.; Hadermann, J.; Van Tendeloo, G. | ||||
Title | Atomic structure of defects in anion-deficient perovskite-based ferrites with a crystallographic shear structure | Type | A1 Journal article | ||
Year | 2014 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 53 | Issue | 4 | Pages | 2171-2180 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Crystallographic shear (CS) planes provide a new structure-generation mechanism in the anion-deficient perovskites containing lone-pair cations. Pb2Sr2Bi2Fe6O16, a new n = 6 representative of the AnBnO3n2 homologous series of the perovskite-based ferrites with the CS structure, has been synthesized using the solid-state technique. The structure is built of perovskite blocks with a thickness of four FeO6 octahedra spaced by double columns of FeO5 edge-sharing distorted tetragonal pyramids, forming 1/2[110](101)p CS planes (space group Pnma, a = 5.6690(2) Å, b = 3.9108(1) Å, c = 32.643(1) Å). Pb2Sr2Bi2Fe6O16 features a wealth of microstructural phenomena caused by the flexibility of the CS planes due to the variable ratio and length of the constituting fragments with {101}p and {001}p orientation. This leads to the formation of waves, hairpins, Γ-shaped defects, and inclusions of the hitherto unknown layered anion-deficient perovskites Bi2(Sr,Pb)Fe3O8.5 and Bi3(Sr,Pb)Fe4O11.5. Using a combination of diffraction, imaging, and spectroscopic transmission electron microscopy techniques this complex microstructure was fully characterized, including direct determination of positions, chemical composition, and coordination number of individual atomic species. The complex defect structure makes these perovskites particularly similar to the CS structures in ReO3-type oxides. The flexibility of the CS planes appears to be a specific feature of the Sr-based system, related to the geometric match between the SrO perovskite layers and the {100}p segments of the CS planes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Easton, Pa | Editor | ||
Language | Wos | 000332144100039 | Publication Date | 2014-01-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-1669;1520-510X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | Times cited | 6 | Open Access | |
Notes | Countatoms; FWO | Approved | Most recent IF: 4.857; 2014 IF: 4.762 | ||
Call Number | UA @ lucian @ c:irua:113507 | Serial | 198 | ||
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Author | Adams, F.; Adriaens, A.; Bogaerts, A. | ||||
Title | Can plasma spectrochemistry assist in improving the accuracy of chemical analysis? | Type | A1 Journal article | ||
Year | 2002 | Publication | Analytica chimica acta | Abbreviated Journal | Anal Chim Acta |
Volume | 456 | Issue | Pages | 63-75 | |
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 | Amsterdam | Editor | ||
Language | Wos | 000174676000007 | Publication Date | 2002-10-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2670; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.95 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 4.95; 2002 IF: 2.114 | |||
Call Number | UA @ lucian @ c:irua:38375 | Serial | 272 | ||
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Author | Struzzi, C.; Erbahar, D.; Scardamaglia, M.; Amati, M.; Gregoratti, L.; Lagos; Van Tendeloo, G.; Snyders, R.; Ewels, C.; Bittencourt, C. | ||||
Title | Selective decoration of isolated carbon nanotubes by potassium evaporation : scanning photoemission microscopy and density functional theory | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 3 | Issue | 3 | Pages | 2518-2527 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Site selective doping of aligned carbon nanostructures represents a promising approach for their implementation in actual devices. In the present work we report on alkali metals decoration on low density vertically aligned carbon nanotubes, disclosing the possibility of engineering site selective depositions of potassium atoms on the carbon systems. Photoemission measurements were combined with microscopy demonstrating the effective spatial control of alkali deposition. The changes of electronic structures of locally doped carbon regions were studied by exploiting the ability of the scanning photoemission microscopy technique. From the analysis of experimental data supported by theoretical calculations, we show the tuning of the charge transfer from potassium to carbon atoms belonging to neighboring nanotubes or along the same tube structure. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000350984200011 | Publication Date | 2014-12-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526;2050-7534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 5.256; 2015 IF: 4.696 | |||
Call Number | c:irua:125496 | Serial | 2963 | ||
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Author | Lemoine, G.; Delannay, L.; Idrissi, H.; Colla, M.-S.; Pardoen, T. | ||||
Title | Dislocation and back stress dominated viscoplasticity in freestanding sub-micron Pd films | Type | A1 Journal article | ||
Year | 2016 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
Volume | 111 | Issue | 111 | Pages | 10-21 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | A dislocation-based crystal plasticity model is developed in order to study the mechanical and creep/ relaxation behaviour of polycrystalline metallic thin films. The model accounts for the confinement of plasticity due to grain boundaries and for the anisotropy of individual grains, as well as for the significant viscoplastic effects associated to dislocation dominated thermally activated mechanisms. Numerical predictions are assessed based on experimental tensile test followed by relaxation on freestanding Pd films, based on an on-chip test technique. The dislocation-based mechanism assumption captures all the experimental trends, including the stress strain response, the relaxation behaviour and the dislocation density evolution, confirming the dominance of a dislocation driven deformation mechanism for the present Pd films with high defects density. The model has also been used to address some original experimental evidences involving back stresses, Bauschinger effect, backward creep and strain recovery. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | 000375812100002 | Publication Date | 2016-03-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6454 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.301 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 5.301 | |||
Call Number | UA @ lucian @ c:irua:133636 | Serial | 4162 | ||
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Author | Xiao, S.; Lu, Y.; Xiao, B.-Y.; Wu, L.; Song, J.-P.; Xiao, Y.-X.; Wu, S.-M.; Hu, J.; Wang, Y.; Chang, G.-G.; Tian, G.; Lenaerts, S.; Janiak, C.; Yang, X.-Y.; Su, B.-L. | ||||
Title | Hierarchically dual-mesoporous TiO2 microspheres for enhanced photocatalytic properties and lithium storage | Type | A1 Journal article | ||
Year | 2018 | Publication | Chemistry: a European journal | Abbreviated Journal | Chem-Eur J |
Volume | 24 | Issue | 50 | Pages | 13246-13252 |
Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Hierarchically dual‐mesoporous TiO2 microspheres have been synthesized via a solvothermal process in the presence of 1‐butyl‐3‐methylmidazolium tetrafluoroborate ([BMIm][BF4]) and diethylenetriamine (DETA) as co‐templates. Secondary mesostructured defects in the hierarchical TiO2 microspheres produce the oxygen vacancies, which not only significantly enhance the photocatalytic activity on degrading methyl blue (over 1.7 times to P25) and acetone (over 2.9 times of P25), but which also are beneficial for lithium storage. Moreover, we propose a mechanism to obtain a better understanding of the role of dual mesoporosity of TiO2 microspheres for enhancing the molecular diffusion, ion transportation and electron transformation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000443804100025 | Publication Date | 2018-06-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0947-6539 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.317 | Times cited | 6 | Open Access | |
Notes | ; This work is supported by the National Key R&D Program of China (2017YFC1103800), the Program for Changjiang Scholars and Innovative Research Team in University (IRT 15R52), the National Natural Science Foundation of China (U1662134, U1663225, 51472190, 51611530672, 51503166, 21706199, 21711530705), the International Science & Technology Cooperation Program of China (2015DFE52870), the Natural Science Foundation of Hubei Province (2016CFA033, 2017CFB487), the Open Project Program of State Key Laboratory of Petroleum Pollution Control (PPC2016007), and the CNPC Research Institute of Safety and Environmental Technology. ; | Approved | Most recent IF: 5.317 | ||
Call Number | UA @ admin @ c:irua:151812 | Serial | 5957 | ||
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Author | Van Everbroeck, T.; Wu, J.; Arenas-Esteban, D.; Ciocarlan, R.-G.; Mertens, M.; Bals, S.; Dujardin, C.; Granger, P.; Seftel, E.M.; Cool, P. | ||||
Title | ZnAl layered double hydroxide based catalysts (with Cu, Mn, Ti) used as noble metal-free three-way catalysts | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied clay science | Abbreviated Journal | Appl Clay Sci |
Volume | 217 | Issue | Pages | 106390 | |
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 | Editor | |||
Language | Wos | 000795870100004 | Publication Date | 2022-01-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-1317 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.6 | Times cited | 6 | Open Access | OpenAccess |
Notes | The authors acknowledge financial support by theEuropean Union’s Horizon 2020 Project Partial-PGMs (H2020-NMP-686086). R-G C. and P.C. acknowledge the FWO-Flanders (project no. G038215N) for financial support. S⋅B and D.A.E thank the financial support of the European Research Council (ERC-CoG-2019 815128). The authors are grateful to Johnson Matthey, UK, for supplying the commercial benchmark catalysts; realnano; sygmaSB | Approved | Most recent IF: 5.6 | ||
Call Number | EMAT @ emat @c:irua:186956 | Serial | 6955 | ||
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Author | Van Eynde, E.; Lenaerts, B.; Tytgat, T.; Blust, R.; Lenaerts, S. | ||||
Title | Valorization of flue gas by combining photocatalytic gas pretreatment with microalgae production | Type | A1 Journal article | ||
Year | 2016 | Publication | Environmental science and technology | Abbreviated Journal | Environ Sci Technol |
Volume | 50 | Issue | 5 | Pages | 2538-2545 |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Utilization of flue gas for algae cultivation seems to be a promising route because flue gas from fossil-fuel combustion processes contains the high amounts of carbon (CO2) and nitrogen (NO) that are required for algae growth. NO is a poor nitrogen source for algae cultivation because of its low reactivity and solubility in water and its toxicity for algae at high concentrations. Here, we present a novel strategy to valorize NO from flue gas as feedstock for algae production by combining a photocatalytic gas pretreatment unit with a microalgal photobioreactor. The photocatalytic air pretreatment transforms NO gas into NO2 gas and thereby enhances the absorption of NO in the cultivation broth. The absorbed NOx will form NO2- and NO3- that can be used as a nitrogen source by algae. The effect of photocatalytic air pretreatment on the growth and biomass productivity of the algae Thalassiosira weissflogii in a semicontinuous system aerated with a model flue gas (1% CO2 and 50 ppm of NO) is investigated during a long-term experiment. The integrated system makes it possible to produce algae with NO from flue gas as the sole nitrogen source and reduces the NOx content in the exhaust gas by 84%. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000371371700048 | Publication Date | 2016-02-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0013-936x; 1520-5851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.198 | Times cited | 6 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 6.198 | ||
Call Number | UA @ admin @ c:irua:132348 | Serial | 6003 | ||
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Author | Pauwels, D.; Hereijgers, J.; Verhulst, K.; De Wael, K.; Breugelmans, T. | ||||
Title | Investigation of the electrosynthetic pathway of the aldol condensation of acetone | Type | A1 Journal article | ||
Year | 2016 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
Volume | 289 | Issue | Pages | 554-561 | |
Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | The potential-controlled electrochemical aldol condensation of acetone to diacetone alcohol in a standard batch electrolysis set-up was studied in this work. It is confirmed that the reaction proceeds at the cathode and that, contrary to what is mentioned in earlier literature, water in the electrolyte has a disadvantageous effect on the reaction. Similar to the chemical reaction, the electrochemical reaction reaches a maximum yield when the equilibrium is reached. Separating the anode and cathode prevents cross-over and degradation of products, leading to a higher yield. Starting with pure acetone and support electrolyte, it was possible to obtain a diacetone alcohol concentration of 15 m% after two hours electrolysis in a divided set-up with a platinum electrode at -2.5 V. The concentration gradient throughout the electrolysis follows an exponential curve up to its equilibrium concentration. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000371559900061 | Publication Date | 2016-01-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.216 | Times cited | 6 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 6.216 | ||
Call Number | UA @ admin @ c:irua:130396 | Serial | 5675 | ||
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Author | Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. | ||||
Title | Cephalosporin antibiotics : electrochemical fingerprints and core structure reactions investigated by LC-MSMS | Type | A1 Journal article | ||
Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 91 | Issue | 3 | Pages | 2035-2041 |
Keywords | A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
Abstract | Electrochemistry and exploiting electrochemical fingerprints is a potent approach to address newly emerging surveillance needs, for instance for antibiotics. However, a comprehensive insight in the electrochemical oxidation behaviour and mechanism is re-quired for this sensing strategy. To address the lack in knowledge of the voltammetric behaviour of the cephalosporins antibiotics, a selection of cephalosporin antibiotics and two main intermediates were subjected to an electrochemical study of their redox behaviour by means of pulsed voltammetric techniques and small-scale electrolysis combined with HPLC-MS/MS analyses. Sur-prisingly, the detected oxidation products did not fit the earlier suggested oxidation of the sulfur group to the corresponding sul-foxide. The influence of different side chains, both at the three and the seven position of the β-lactam core structure on the elec-trochemical fingerprint were investigated. Additional oxidation signals at lower potentials were elucidated and linked to different side chains. These signals were further exploited to allow simultaneous detection of different cephalosporins in one voltammetric sweep. These fundamental insights can become the building blocks for an new on-site screening method. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000458220300055 | Publication Date | 2019-01-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 6 | Open Access | |
Notes | ; The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, Grant 1S 37658 17N. ; | Approved | Most recent IF: 6.32 | ||
Call Number | UA @ admin @ c:irua:156046 | Serial | 5497 | ||
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Author | Vanmeert, F.; de Nolf, W.; Dik, J.; Janssens, K. | ||||
Title | Macroscopic X-ray powder diffraction scanning : possibilities for quantitative and depth-selective parchment analysis | Type | A1 Journal article | ||
Year | 2018 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 90 | Issue | 11 | Pages | 6445-6452 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | At or below the surface of painted works of art, valuable information is present that provides insights into an objects past, such as the artists technique and the creative process that was followed or its conservation history but also on its current state of preservation. Various noninvasive techniques have been developed over the past 2 decades that can probe this information either locally (via point analysis) or on a macroscopic scale (e.g., full-field imaging and raster scanning). Recently macroscopic X-ray powder diffraction (MA-XRPD) mapping using laboratory X-ray sources was developed. This method can visualize highly specific chemical distributions at the macroscale (dm(2)). In this work we demonstrate the synergy between the quantitative aspects of powder diffraction and the noninvasive scanning capability of MA-XRPD highlighting the potential of the method to reveal new types of information. Quantitative data derived from a 15th/16th century illuminated sheet of parchment revealed three lead white pigments with different hydrocerussite-cerussite compositions in specific pictorial elements, while quantification analysis of impurities in the blue azurite pigment revealed two distinct azurite types: one rich in barite and one in quartz. Furthermore, on the same artifact, the depth-selective possibilities of the method that stem from an exploitation of the shift of the measured diffraction peaks with respect to reference data are highlighted. The influence of different experimental parameters on the depth-selective analysis results is briefly discussed. Promising stratigraphic information could be obtained, even though the analysis is hampered by not completely understood variations in the unit cell dimensions of the crystalline pigment phases. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000434893200020 | Publication Date | 2018-04-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 6 | Open Access | |
Notes | ; The authors thank Incoatec GmbH for giving us the opportunity to test the I mu S Cu X-ray source. We acknowledge financial support from BELSPO (Brussels) S2-ART, the NWO (The Hague) Science4Arts “ReVisRembrandt” project, and GOA Project Solarpaint (University of Antwerp Research Council). Photo Copyright Geert Van der Snickt, 2008 for the photograph of the illuminated manuscript in the TOC graphic. ; | Approved | Most recent IF: 6.32 | ||
Call Number | UA @ admin @ c:irua:151994 | Serial | 5702 | ||
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Author | Verlinden, G.; Janssens, G.; Gijbels, R.; van Espen, P.; Geuens, I. | ||||
Title | Three-dimensional chemical characterization of complex silver halide microcrystals by scanning ion microprobe mass analysis | Type | A1 Journal article | ||
Year | 1997 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 69 | Issue | Pages | 3773-3779 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1997XV71200019 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 6.32; 1997 IF: 4.743 | |||
Call Number | UA @ lucian @ c:irua:16959 | Serial | 3647 | ||
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Author | Verbruggen, S.W.; Van Hal, M.; Bosserez, T.; Rongé, J.; Hauchecorne, B.; Martens, J.A.; Lenaerts, S. | ||||
Title | Harvesting hydrogen gas from air pollutants with an un-biased gas phase photo-electrochemical cell | Type | A1 Journal article | ||
Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume | 10 | Issue | 7 | Pages | 1413-1418 |
Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | The concept of an all-gas-phase photo-electrochemical cell (PEC) producing hydrogen gas from volatile organic contaminated gas and light is presented. Without applying any external bias, organic contaminants are degraded and hydrogen gas is produced in separate electrode compartments. The system works most efficiently with organic pollutants in inert carrier gas. In the presence of oxygen gas, the cell performs less efficiently but still significant photocurrents are generated, showing the cell can be run on organic contaminated air. The purpose of this study is to demonstrate new application opportunities of PEC technology and to encourage further advancement toward photo-electrochemical remediation of air pollution with the attractive feature of simultaneous energy recovery and pollution abatement. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000398838600017 | Publication Date | 2017-02-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.226 | Times cited | 6 | Open Access | |
Notes | ; S.W.V. and J.R. acknowledge the Research Foundation-Flanders (FWO) for a postdoctoral fellowship. T.B. and J.A.M. acknowledge the Flemish government for long-term structural funding (Methusalem). Nicolaas Schewyck is greatly thanked for his experimental work during his master thesis. ; | Approved | Most recent IF: 7.226 | ||
Call Number | UA @ admin @ c:irua:140922 | Serial | 5955 | ||
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Author | Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C. | ||||
Title | How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching | Type | A1 Journal article | ||
Year | 2017 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 9 | Issue | 9 | Pages | 1653-1661 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000395422800036 | Publication Date | 2016-12-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.367 | Times cited | 6 | Open Access | OpenAccess |
Notes | U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations. | Approved | Most recent IF: 7.367 | ||
Call Number | PLASMANT @ plasmant @ c:irua:140091 | Serial | 4417 | ||
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Author | Kelly, S.; Mercer, E.; De Meyer, R.; Ciocarlan, R.-G.; Bals, S.; Bogaerts, A. | ||||
Title | Microwave plasma-based dry reforming of methane: Reaction performance and carbon formation | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of CO2 utilization | Abbreviated Journal | Journal of CO2 Utilization |
Volume | 75 | Issue | Pages | 102564 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | e investigate atmospheric pressure microwave (MW) plasma (2.45 GHz) conversion in CO2 and CH4 mixtures (i.e., dry reforming of methane, DRM) focusing on reaction performance and carbon formation. Promising energy costs of ~2.8–3.0 eV/molecule or ~11.1–11.9 kJ/L are amongst the best performance to date considering the current state-of-the-art for plasma-based DRM for all types of plasma. The conversion is in the range of ~46–49% and ~55–67% for CO2 and CH4, respectively, producing primarily syngas (i.e., H2 and CO) with H2/CO ratios of ~0.6–1 at CH4 fractions ranging from 30% to 45%. Water is the largest byproduct with levels ranging ~7–14% in the exhaust. Carbon particles visibly impact the plasma at higher CH4 fractions (> 30%), where they become heated and incandescent. Particle luminosity increases with increasing CH4 fractions, with the plasma becoming unstable near a 1:1 mixture (i.e., > 45% CH4). Electron microscopy of the carbon material reveals an agglomerated morphology of pure carbon nanoparticles. The mean particle size is determined as ~20 nm, free of any metal contamination, consistent with the electrode-less MW design. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001065310000001 | Publication Date | 2023-08-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2212-9820 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.7 | Times cited | 6 | Open Access | OpenAccess |
Notes | We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp | Approved | Most recent IF: 7.7; 2023 IF: 4.292 | ||
Call Number | PLASMANT @ plasmant @c:irua:198155 | Serial | 8807 | ||
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Author | Fatermans, J.; den Dekker, A. J.; Müller-Caspary, K.; Lobato, I.; O’Leary, C. M.; Nellist, P. D.; Van Aert, S. | ||||
Title | Single Atom Detection from Low Contrast-to-Noise Ratio Electron Microscopy Images | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume | 121 | Issue | 5 | Pages | 056101 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab | ||||
Abstract | Single atom detection is of key importance to solving a wide range of scientific and technological problems. The strong interaction of electrons with matter makes transmission electron microscopy one of the most promising techniques. In particular, aberration correction using scanning transmission electron microscopy has made a significant step forward toward detecting single atoms. However, to overcome radiation damage, related to the use of high-energy electrons, the incoming electron dose should be kept low enough. This results in images exhibiting a low signal-to-noise ratio and extremely weak contrast, especially for light-element nanomaterials. To overcome this problem, a combination of physics-based model fitting and the use of a model-order selection method is proposed, enabling one to detect single atoms with high reliability. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000440143200007 | Publication Date | 2018-07-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-9007 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 6 | Open Access | OpenAccess |
Notes | The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through Project fundings (No. WO.010.16N, No. G.0368.15N, No. G.0502.18N). The authors are grateful to M. Van Bael and P. Lievens (KU Leuven) and to L. M. Liz-Marzán (CIC biomaGUNE and Ikerbasque) for providing the samples. This project has received funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (Grant Agreement No. 770887). | Approved | Most recent IF: 8.462 | ||
Call Number | EMAT @ emat @c:irua:152819 | Serial | 5004 | ||
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Author | Shi, W.; Callewaert, V.; Barbiellini, B.; Saniz, R.; Butterling, M.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R. W.; Brück, E.; Partoens, B.; Bansil, A.; Eijt, S.W. H. | ||||
Title | Nature of the Positron State in CdSe Quantum Dots | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume | 121 | Issue | 5 | Pages | 057401 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Previous studies have shown that positron-annihilation spectroscopy is a highly sensitive probe of the electronic structure and surface composition of ligand-capped semiconductor quantum dots (QDs) embedded in thin films. The nature of the associated positron state, however, whether the positron is confined inside the QDs or localized at their surfaces, has so far remained unresolved. Our positron-annihilation lifetime spectroscopy studies of CdSe QDs reveal the presence of a strong lifetime component in the narrow range of 358–371 ps, indicating abundant trapping and annihilation of positrons at the surfaces of the QDs. Furthermore, our ab initio calculations of the positron wave function and lifetime employing a recent formulation of the weighted density approximation demonstrate the presence of a positron surface state and predict positron lifetimes close to experimental values. Our study thus resolves the long-standing question regarding the nature of the positron state in semiconductor QDs and opens the way to extract quantitative information on surface composition and ligand-surface interactions of colloidal semiconductor QDs through highly sensitive positron-annihilation techniques. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000440635300012 | Publication Date | 2018-08-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-9007 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 6 | Open Access | |
Notes | The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W. S. We acknowledge financial support for this research from ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7th Framework Program, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at the University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. V. C. and R. S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. Computational resources and services used in this work were in part 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 (EWI Department). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the National Energy Research Scientific Computing Center (NERSC) through DOE Grant No. DE-AC02-05CH11231, and support (functionals for modeling positron spectros- copies of layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. | Approved | Most recent IF: 8.462 | ||
Call Number | CMT @ cmt @c:irua:152999UA @ admin @ c:irua:152999 | Serial | 5009 | ||
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