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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.
	Address
	Corporate Author				Thesis
	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
	Corporate Author				Thesis
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	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.
	Address
	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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000437414500004	Publication Date	2018-06-29
	Series Editor		Series Title		Abbreviated Series Title
	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.
	Address
	Corporate Author				Thesis
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000441893400002	Publication Date	2018-06-10
	Series Editor		Series Title		Abbreviated Series Title
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000413617900007	Publication Date	2017-10-19
	Series Editor		Series Title		Abbreviated Series Title
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000716453300038	Publication Date	2021-10-23
	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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000330162500022	Publication Date	2013-08-28
	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	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.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000411460400001	Publication Date	2017-09-22
	Series Editor		Series Title		Abbreviated Series Title
	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000385785700085	Publication Date	2016-10-05
	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
	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.
	Address
	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 A_n+1B_nO_3n-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.
	Address
	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.
	Address
	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
	Address
	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.
	Address
	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.
	Address
	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.
	Address
	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
	Address
	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%.
	Address
	Corporate Author				Thesis
	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.
	Address
	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.
	Address
	Corporate Author				Thesis
	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.
	Address
	Corporate Author				Thesis
	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)
	Abstract
	Address
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398838600017	Publication Date	2017-02-08
	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	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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	Corporate Author				Thesis
	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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	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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