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	Author	Bal, K.M.; Neyts, E.C.
	Title	Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations			Type	A1 Journal article
	Year	2016	Publication	Chemical science	Abbreviated Journal	Chem Sci
	Volume	7	Issue	7	Pages	5280-5286
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000380893900059	Publication Date	2016-05-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-6520	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.668	Times cited	22	Open Access
	Notes	K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results.			Approved	Most recent IF: 8.668
	Call Number	c:irua:134577 c:irua:135670			Serial	4105
Permanent link to this record



	Author	Ying, J.; Hu, Z.-Y.; Yang, X.-Y.; Wei, H.; Xiao, Y.-X.; Janiak, C.; Mu, S.-C.; Tian, G.; Pan, M.; Van Tendeloo, G.; Su, B.-L.
	Title	High viscosity to highly dispersed PtPd bimetallic nanocrystals for enhanced catalytic activity and stability			Type	A1 Journal article
	Year	2016	Publication	Chemical communications	Abbreviated Journal	Chem Commun
	Volume	52	Issue	52	Pages	8219-8222
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A facile high-viscosity-solvent method is presented to synthesize PtPd bimetallic nanocrystals highly dispersed in different mesostructures (2D and 3D structures), porosities (large and small pore sizes), and compositions (silica and carbon). Further, highly catalytic activity, stability and durability of the nanometals have been proven in different catalytic reactions.
	Address	State Key Laboratory Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 122, Luoshi Road, Wuhan, 430070, China. xyyang@whut.edu.cn
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000378715400006	Publication Date	2016-05-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.319	Times cited	19	Open Access
	Notes	This work was supported by NFSC (51472190 and 51503166), ISTCP (2015DFE52870), PCSIRT (IRT15R52) of China, and the Integrated Infrastructure Initiative of EU (312483-ESTEEM2).; esteem2jra4			Approved	Most recent IF: 6.319
	Call Number	c:irua:134660 c:irua:134660			Serial	4110
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	Author	Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	20542-20549
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency.
	Address	EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000381428600058	Publication Date	2016-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	34	Open Access
	Notes	We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen.			Approved	Most recent IF: 4.123
	Call Number	c:irua:135091			Serial	4112
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	Author	Hill, E.H.; Claes, N.; Bals, S.; Liz-Marzán, L.M.
	Title	Layered Silicate Clays as Templates for Anisotropic Gold Nanoparticle Growth			Type	A1 Journal article
	Year	2016	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	28	Issue	28	Pages	5131-5139
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Clay minerals are abundant natural materials arising in the presence of water and are composed of small particles of different sizes and shapes. The interlamellar space between layered silicate clays can also be used to host a variety of different organic and inorganic guest molecules or particles. Recent studies of clay−metal hybrids formed by impregnation of nanoparticles into the interlayer spaces of the clays have not demonstrated the ability for templated growth following the shape of the particles. Following this line of interest, a method for the synthesis of gold nanoparticles on the synthetic layered silicate clay laponite was developed. This approach can be used to make metal−clay nanoparticles with a variety of morphologies while retaining the molecular adsorption properties of the clay. The surface enhanced Raman scattering enhancement of these particles was also found to be greater than that obtained from other metal nanoparticles of a similar morphology, likely due to increased dye adsorption by the presence of the clay. The hybrid particles presented herein will contribute to further study of plasmonic sensing, catalysis, dye aggregation, and novel composite materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000380576700031	Publication Date	2016-07-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	13	Open Access	OpenAccess
	Notes	This work has been supported by the European Research Council (ERC Advanced Grant No. 267867, PLASMAQUO). E.H.H. thanks the Spanish Ministry of Economy and Competitiveness for providing a Juan de la Cierva Fellowship (FJCI-2014-22598). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). We gratefully acknowledge A. B. Serrano-Montes for providing the seed-mediated Au nanostars.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 9.466
	Call Number	c:irua:135178 c:irua:135178			Serial	4117
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	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	A first-principles study of stable few-layer penta-silicene			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	18486-18492
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000379486200077	Publication Date	2016-06-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	42	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:134942			Serial	4132
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	Author	Zhong, R.; Peng, L.; de Clippel, F.; Gommes, C.; Goderis, B.; Ke, X.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F.
	Title	An eco-friendly soft template synthesis of mesostructured silica-carbon nanocomposites for acid catalysis			Type	A1 Journal article
	Year	2015	Publication	ChemCatChem	Abbreviated Journal	Chemcatchem
	Volume	7	Issue	7	Pages	3047-3058
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The synthesis of ordered mesoporous silica-carbon composites was explored by employing TEOS and sucrose as the silica and carbon precursor respectively, and the triblock copolymer F127 as a structure-directing agent via an evaporation-induced self-assembly (EISA) process. It is demonstrated that the synthesis procedures allow for control of the textural properties and final composition of these silica-carbon nanocomposites via adjustment of the effective SiO2/C weight ratio. Characterization by SAXS, N-2 physisorption, HRTEM, TGA, and C-13 and Si-29 solid-state MAS NMR show a 2D hexagonal mesostructure with uniform large pore size ranging from 5.2 to 7.6nm, comprising of separate carbon phases in a continuous silica phase. Ordered mesoporous silica and non-ordered porous carbon can be obtained by combustion of the pyrolyzed nanocomposites in air or etching with HF solution, respectively. Sulfonic acid groups can be readily introduced to such kind of silica-carbon nanocomposites by a standard sulfonation procedure with concentrated sulfuric acid. Excellent acid-catalytic activities and selectivities for the dimerization of styrene to produce 1,3-diphenyl-1-butene and dimerization of -methylstyrene to unsaturated dimers were demonstrated with the sulfonated materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000361189400037	Publication Date	2015-09-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1867-3880; 1867-3899	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.803	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 4.803; 2015 IF: 4.556
	Call Number	UA @ lucian @ c:irua:127836			Serial	4138
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	Author	Dharanipragada, N.V.R.A.; Meledina, M.; Galvita, V.V.; Poelman, H.; Turner, S.; Van Tendeloo, G.; Detavernier, C.; Marin, G.B.
	Title	Deactivation study of Fe₂O₃-CeO₂ during redox cycles for CO production from CO₂			Type	A1 Journal article
	Year	2016	Publication	Industrial and engineering chemistry research	Abbreviated Journal	Ind Eng Chem Res
	Volume	55	Issue	55	Pages	5911-5922
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Deactivation was investigated in Fe2O3-CeO2 oxygen storage materials during repeated H-2-reduction and CO2-reoxidation. In situ XRD, XAS, and TEM were used to identify phases, crystallite sizes, and morphological changes upon cycling operation. The effect of redox cycling was investigated both in Fe-rich (80 wt % Fe2O3-CeO2) and Ce-rich (10 wt %Fe2O3-CeO2) materials. The former consisted of 100 nm Fe2O3 particles decorated with 5-10 nm Ce1-xFexO2-x. The latter presented CeO2 with incorporated Fe, i.e. a solid solution of Ce1-xFexO2-x, as the main oxygen carrier. By modeling the EXAFS Ce-K signal for as-prepared 10 wt %Fe2O3-CeO2, the amount of Fe in CeO2 was determined as 21 mol %, corresponding to 86% of the total iron content. Sintering and solid solid transformations, the latter including both new phase formation and element segregation, were identified as deactivation pathways upon redox cycling. In Ce-rich material, perovskite (CeFeO3) was identified by XRD. This phase remained inert during reduction and reoxidation, resulting in an overall lower oxygen storage capacity. Further, Fe segregated from the solid solution, thereby decreasing its reducibility. In addition, an increase in crystallite size occurred for all phases. In Fe-rich material, sintering is the main deactivation pathway, although Fe segregation from the solid solution and perovskite formation cannot be excluded.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000376825300013	Publication Date	2016-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0888-5885; 1520-5045	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 2.843
	Call Number	UA @ lucian @ c:irua:134214			Serial	4158
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	Author	Lebedev, O.I.; Turner, S.; Caignaert, V.; Cherepanov, V.A.; Raveau, B.
	Title	Exceptional layered ordering of cobalt and iron in perovskites			Type	A1 Journal article
	Year	2016	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	28	Issue	28	Pages	2907-2911
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375810400005	Publication Date	2016-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 9.466
	Call Number	UA @ lucian @ c:irua:133640			Serial	4178
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	Author	Çakir, D.; Peeters, F.M.
	Title	Fluorographane : a promising material for bipolar doping of MoS₂			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	27636-27641
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000363193800043	Publication Date	2015-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	7	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	UA @ lucian @ c:irua:129477			Serial	4182
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	Author	Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L.
	Title	Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	141-148
	Keywords	A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
	Abstract	Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000368755500014	Publication Date	2015-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	31	Open Access	Not_Open_Access
	Notes	; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:131589			Serial	4184
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	Author	Li, M.R.; Retuerto, M.; Deng, Z.; Stephens, P.W.; Croft, M.; Huang, Q.; Wu, H.; Deng, X.; Kotliar, G.; Sánchez-Benítez, J.; Hadermann, J.; Walker, D.; Greenblatt, M.;
	Title	Giant magnetoresistance in the half-metallic double-perovskite ferrimagnet Mn₂FeReO₆			Type	A1 Journal article
	Year	2015	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	54	Issue	54	Pages	12069-12073
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The first transition-metal-only double perovskite compound, Mn2+ Fe-2(3+) Re5+ O-6, with 17 unpaired d electrons displays ferrimagnetic ordering up to 520K and a giant positive magnetoresistance of up to 220% at 5K and 8 T. These properties result from the ferrimagnetically coupled Fe and Re sublattice and are affected by a two-to-one magnetic-structure transition of the Mn sublattice when a magnetic field is applied. Theoretical calculations indicate that the half-metallic state can be mainly attributed to the spin polarization of the Fe and Re sites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000363396000031	Publication Date	2015-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851; 0570-0833	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access
	Notes				Approved	Most recent IF: 11.994; 2015 IF: 11.261
	Call Number	UA @ lucian @ c:irua:129457			Serial	4186
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	Author	Neubert, S.; Mitoraj, D.; Shevlin, S.A.; Pulisova, P.; Heimann, M.; Du, Y.; Goh, G.K.L.; Pacia, M.; Kruczała, K.; Turner, S.; Macyk, W.; Guo, Z.X.; Hocking, R.K.; Beranek, R.;
	Title	Highly efficient rutile TiO₂ photocatalysts with single Cu(II) and Fe(III) surface catalytic sites			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	4	Issue	4	Pages	3127-3138
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Highly active photocatalysts were obtained by impregnation of nanocrystalline rutile TiO2 powders with small amounts of Cu(II) and Fe(III) ions, resulting in the enhancement of initial rates of photocatalytic degradation of 4-chlorophenol in water by factors of 7 and 4, compared to pristine rutile, respectively. Detailed structural analysis by EPR and X-ray absorption spectroscopy (EXAFS) revealed that Cu(II) and Fe(III) are present as single species on the rutile surface. The mechanism of the photoactivity enhancement was elucidated by a combination of DFT calculations and detailed experimental mechanistic studies including photoluminescence measurements, photocatalytic experiments using scavengers, OH radical detection, and photopotential transient measurements. The results demonstrate that the single Cu(II) and Fe(III) ions act as effective cocatalytic sites, enhancing the charge separation, catalyzing “dark” redox reactions at the interface, thus improving the normally very low quantum yields of UV light-activated TiO2 photocatalysts. The exact mechanism of the photoactivity enhancement differs depending on the nature of the cocatalyst. Cu(II)-decorated samples exhibit fast transfer of photogenerated electrons to Cu(II/I) sites, followed by enhanced catalysis of dioxygen reduction, resulting in improved charge separation and higher photocatalytic degradation rates. At Fe(III)-modified rutile the rate of dioxygen reduction is not improved and the photocatalytic enhancement is attributed to higher production of highly oxidizing hydroxyl radicals produced by alternative oxygen reduction pathways opened by the presence of catalytic Fe(III/II) sites. Importantly, it was demonstrated that excessive heat treatment (at 450 degrees C) of photocatalysts leads to loss of activity due to migration of Cu(II) and Fe(III) ions from TiO2 surface to the bulk, accompanied by formation of oxygen vacancies. The demonstrated variety of mechanisms of photoactivity enhancement at single site catalyst-modified photocatalysts holds promise for developing further tailored photocatalysts for various applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000371077300040	Publication Date	2015-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	44	Open Access
	Notes				Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:132322			Serial	4191
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	Author	Roesler, C.; Aijaz, A.; Turner, S.; Filippousi, M.; Shahabi, A.; Xia, W.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A.
	Title	Hollow Zn/Co Zeolitic Imidazolate Framework (ZIF) and Yolk-Shell Metal@Zn/Co ZIF nanostructures			Type	A1 Journal article
	Year	2016	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	22	Issue	22	Pages	3304-3311
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Metal-organic frameworks (MOFs) feature a great possibility for a broad spectrum of applications. Hollow MOF structures with tunable porosity and multifunctionality at the nanoscale with beneficial properties are desired as hosts for catalytically active species. Herein, we demonstrate the formation of well-defined hollow Zn/Co-based zeolitic imidazolate frameworks (ZIFs) by use of epitaxial growth of Zn-MOF (ZIF-8) on preformed Co-MOF (ZIF-67) nanocrystals that involve in situ self-sacrifice/excavation of the Co-MOF. Moreover, any type of metal nanoparticles can be accommodated in Zn/Co-ZIF shells to generate yolk-shell metal@ZIF structures. Transmission electron microscopy and tomography studies revealed the inclusion of these nanoparticles within hollow Zn/Co-ZIF with dominance of the Zn-MOF as shell. Our findings lead to a generalization of such hollow systems that are working effectively to other types of ZIFs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000371419200001	Publication Date	2016-01-29
	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	43	Open Access
	Notes				Approved	Most recent IF: 5.317
	Call Number	UA @ lucian @ c:irua:132347			Serial	4192
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	Author	O'Sullivan, M.; Hadermann, J.; Dyer, M.S.; Turner, S.; Alaria, J.; Manning, T.D.; Abakumov, A.M.; Claridge, J.B.; Rosseinsky, M.J.
	Title	Interface control by chemical and dimensional matching in an oxide heterostructure			Type	A1 Journal article
	Year	2016	Publication	Nature chemistry	Abbreviated Journal	Nat Chem
	Volume	8	Issue	8	Pages	347-353
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Interfaces between different materials underpin both new scientific phenomena, such as the emergent behaviour at oxide interfaces, and key technologies, such as that of the transistor. Control of the interfaces between materials with the same crystal structures but different chemical compositions is possible in many materials classes, but less progress has been made for oxide materials with different crystal structures. We show that dynamical self-organization during growth can create a coherent interface between the perovskite and fluorite oxide structures, which are based on different structural motifs, if an appropriate choice of cations is made to enable this restructuring. The integration of calculation with experimental observation reveals that the interface differs from both the bulk components and identifies the chemical bonding requirements to connect distinct oxide structures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000372505500013	Publication Date	2016-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1755-4330; 1755-4349	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	25.87	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 25.87
	Call Number	UA @ lucian @ c:irua:133189			Serial	4199
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	Author	Kang, J.; Sahin, H.; Peeters, F.M.
	Title	Mechanical properties of monolayer sulphides : a comparative study between MoS₂, HfS₂ and TiS₃			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	27742-27749
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000363193800055	Publication Date	2015-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	83	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	UA @ lucian @ c:irua:129478			Serial	4204
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	Author	Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
	Title	Multilayer MoS₂ growth by metal and metal oxide sulfurization			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	4	Issue	4	Pages	1295-1304
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370723300020	Publication Date	2016-01-05
	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		Open Access
	Notes				Approved	Most recent IF: 5.256
	Call Number	UA @ lucian @ c:irua:132327			Serial	4211
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	Author	Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T.
	Title	Nitrogenated, phosphorated and arsenicated monolayer holey graphenes			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	3144-3150
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000369506000095	Publication Date	2015-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	36	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:132313			Serial	4214
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	Author	Sun, Z.; Madej, E.; Wiktor; Sinev, I.; Fischer, R.A.; Van Tendeloo, G.; Muhler, M.; Schuhmann, W.; Ventosa, E.
	Title	One-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene for lithium-ion batteries			Type	A1 Journal article
	Year	2015	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	21	Issue	21	Pages	16154-16161
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Nanostructure engineering has been demonstrated to improve the electrochemical performance of iron oxide based electrodes in Li-ion batteries (LIBs). However, the synthesis of advanced functional materials often requires multiple steps. Herein, we present a facile one-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene through high-pressure pyrolysis of ferrocene in the presence of pristine graphene. The ferrocene precursor supplies both iron and carbon to form the carbon-coated iron oxide, while the graphene acts as a high-surface-area anchor to achieve small metal oxide nanoparticles. When evaluated as a negative-electrode material for LIBs, our composite showed improved electrochemical performance compared to commercial iron oxide nanopowders, especially at fast charge/discharge rates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000363890700036	Publication Date	2015-09-11
	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	8	Open Access
	Notes				Approved	Most recent IF: 5.317; 2015 IF: 5.731
	Call Number	UA @ lucian @ c:irua:129510			Serial	4218
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	Author	Sevik, C.; Çakir, D.; Gulseren, O.; Peeters, F.M.
	Title	Peculiar piezoelectric properties of soft two-dimensional materials			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	13948-13953
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e(11)) and piezoelectric strain (d(11)) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d(11) coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000379457000010	Publication Date	2016-06-09
	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	39	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK between Flanders and Turkey. We acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-115F024). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (Cal-cUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK-113F333) and the support from Anadolu University (BAP-1407F335, -1505F200), and the Turkish Academy of Sciences (TUBA-GEBIP). ;			Approved	Most recent IF: 4.536
	Call Number	UA @ lucian @ c:irua:134948			Serial	4222
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	Author	Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Doping anatase TiO₂with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	1945-1952
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000394426400027	Publication Date	2016-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	19	Open Access	OpenAccess
	Notes	We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp.			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @ c:irua:140835			Serial	4421
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	Author	Neyts, E.C.
	Title	The role of ions in plasma catalytic carbon nanotube growth : a review			Type	A1 Journal article
	Year	2015	Publication	Frontiers of Chemical Science and Engineering	Abbreviated Journal	Front Chem Sci Eng
	Volume	9	Issue	9	Pages	154-162
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000360319600003	Publication Date	2015-06-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0179	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.712	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 1.712; 2015 IF: NA
	Call Number	UA @ lucian @ c:irua:127815			Serial	4239
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	Author	Ali, S.; Myasnichenko, V.S.; Neyts, E.C.
	Title	Size-dependent strain and surface energies of gold nanoclusters			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	792-800
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000369480600017	Publication Date	2015-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	37	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:131626			Serial	4243
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	Author	Bretos, I.; Schneller, T.; Falter, M.; Baecker, M.; Hollmann, E.; Woerdenweber, R.; Molina-Luna, L.; Van Tendeloo, G.; Eibl, O.
	Title	Solution-derived YBa₂Cu₃O_7-\delta (YBCO) superconducting films with BaZrO₃ (BZO) nanodots based on reverse micelle stabilized nanoparticles			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	3971-3979
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000352870400018	Publication Date	2015-03-06
	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	19	Open Access
	Notes	This work was supported by the German Federal Ministry of Economics and Technology (BMWi) contract no. 0327433A (project ELSA). L. Molina-Luna and G. Van Tendeloo acknowledge funding from the European Research Council (ERC grant no. 24691-COUNTATOMS). The authors gratefully acknowledge J. Dornseiffer for the support with preparation of the microemulsions for the BZO nanoparticles; G. Wasse for the SEM images; and T. Po¨ssinger for the preparation of the artwork. Eurotape			Approved	Most recent IF: 5.256; 2015 IF: 4.696
	Call Number	UA @ lucian @ c:irua:132575			Serial	4245
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	Author	Aierken, Y.; Çakir, D.; Peeters, F.M.
	Title	Strain enhancement of acoustic phonon limited mobility in monolayer TiS₃			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	14434-14441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000378102700036	Publication Date	2016-05-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	24	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:134628			Serial	4250
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	Author	Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M.
	Title	Structural, electrochemical and magnetic properties of a novel KFeSO₄F polymorph			Type	A1 Journal article
	Year	2015	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	3	Issue	3	Pages	19754-19764
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000362041300018	Publication Date	2015-08-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 8.867; 2015 IF: 7.443
	Call Number	UA @ lucian @ c:irua:132566			Serial	4253
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	Author	Charkin, D.O.; Akinfiev, V.S.; Alekseeva, A.M.; Batuk, M.; Abakumov, A.M.; Kazakov, S.M.
	Title	Synthesis and cation distribution in the new bismuth oxyhalides with the Sillen-Aurivillius intergrowth structures			Type	A1 Journal article
	Year	2015	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal	Dalton T
	Volume	44	Issue	44	Pages	20568-20576
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	About 20 new compounds with the Sillen-Aurivillius intergrowth structure, (MeMeBi3Nb2O11X)-Me-1-Bi-2 (Me-1 = Pb, Sr, Ba; Me-2 = Ca, Sr, Ba; X = Cl, Br, I), have been prepared. They are composed of stacking of [ANb(2)O(7)] perovskite blocks, fluorite-type [M2O2] blocks and halogen sheets. The cation distribution between the fluorite and perovskite layers has been studied for Ba2Bi3Nb2O11I, Ca1.25Sr0.75Bi3Nb2O11Cl, BaCaBi3Nb2O11Br and Sr2Bi3Nb2O11Cl. The smaller Me cations tend to reside in the perovskite block while the larger ones are situated in the fluorite-type block. The distribution of the elements was confirmed for BaCaBi3Nb2O11Br using energy dispersive X-ray analysis combined with scanning transmission electron microscopy (STEM-EDX). An electron diffraction study of this compound reveals a local symmetry lowering caused by weakly correlated rotation of NbO6 octahedra. Based on our findings, we suggest a new stability criterion for mixed-layer structures, which is that net charges of any two consecutive layers do not compensate for each other and only the whole layer sequence is electroneutral.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000365411500036	Publication Date	2015-10-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0300-9246; 1477-9226; 1472-7773	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.029	Times cited	5	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:130330			Serial	4256
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	Author	Rozova, M.G.; Grigoriev, V.V.; Bobrikov, I.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Antipov, E.V.; Tsirlin, A.A.; Abakumov, A.M.
	Title	Synthesis, structure and magnetic ordering of the mullite-type Bi₂Fe_4-xCr_xO₉ solid solutions with a frustrated pentagonal Cairo lattice			Type	A1 Journal article
	Year	2016	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal	Dalton T
	Volume	45	Issue	45	Pages	1192-1200
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Highly homogeneous mullite-type solid solutions Bi2Fe4-xCrxO9 (x = 0.5, 1, 1.2) were synthesized using a soft chemistry technique followed by a solid-state reaction in Ar. The crystal structure of Bi2Fe3CrO9 was investigated using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy (S.G. Pbam, a = 7.95579(9) angstrom , b = 8.39145(9) angstrom, c = 5.98242(7) angstrom, R-F(X-ray) = 0.022, R-F(neutron) = 0.057). The ab planes in the structure are tessellated with distorted pentagonal loops built up by three tetrahedrally coordinated Fe sites and two octahedrally coordinated Fe/Cr sites, linked together in the ab plane by corner-sharing forming a pentagonal Cairo lattice. Magnetic susceptibility measurements and powder neutron diffraction show that the compounds order antiferromagnetically (AFM) with the Neel temperatures decreasing upon increasing the Cr content from T-N similar to 250 K for x = 0 to T-N similar to 155 K for x = 1.2. The magnetic structure of Bi2Fe3CrO9 at T = 30 K is characterized by a propagation vector k = (1/2,1/2,1/2). The tetrahedrally coordinated Fe cations form singlet pairs within dimers of corner-sharing tetrahedra, but spins on the neighboring dimers are nearly orthogonal. The octahedrally coordinated (Fe, Cr) cations form antiferromagnetic up-up-down-down chains along c, while the spin arrangement in the ab plane is nearly orthogonal between nearest neighbors and collinear between second neighbors. The resulting magnetic structure is remarkably different from the one in pure Bi2Fe4O9 and features several types of spin correlations even on crystallographically equivalent exchange that may be caused by the simultaneous presence of Fe and Cr on the octahedral site.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000367614700041	Publication Date	2015-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0300-9246; 1477-9226; 1472-7773	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.029	Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:131095			Serial	4257
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	Author	Retuerto, M.; Skiadopoulou, S.; Li, M.R.; Abakumov, A.M.; Croft, M.; Ignatov, A.; Sarkar, T.; Abbett, B.M.; Pokorný, J.; Savinov, M.; Nuzhnyy, D.; Prokleška, J.; Abeykoon, M.; Stephens, P.W.; Hodges, J.P.; Vaněk, P.; Fennie, C.J.; Rabe, K.M.; Kamba, S.; Greenblatt, M.;
	Title	Pb₂MnTeO₆ double perovskite : an antipolar anti-ferromagnet			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	4320-4329
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Pb2MnTeO6, a new double perovskite, was synthesized. Its crystal structure was determined by synchrotron X-ray and powder neutron diffraction. Pb2MnTeO6 is monoclinic (I2/m) at room temperature with a regular arrangement of all the cations in their polyhedra. However, when the temperature is lowered to similar to 120 K it undergoes a phase transition from I2/m to C2/c structure. This transition is accompanied by a displacement of the Pb atoms from the center of their polyhedra due to the 6s2 lone-pair electrons, together with a surprising off-centering of Mn2+ (d5) magnetic cations. This strong first-order phase transition is also evidenced by specific heat, dielectric, Raman, and infrared spectroscopy measurements. The magnetic characterizations indicate an anti-ferromagnetic (AFM) order below TN approximate to 20 K; analysis of powder neutron diffraction data confirms the magnetic structure with propagation vector k = (0 1 0) and collinear AFM spins. The observed jump in dielectric permittivity near similar to 150 K implies possible anti-ferroelectric behavior; however, the absence of switching suggests that Pb2MnTeO6 can only be antipolar. First-principle calculations confirmed that the crystal and magnetic structures determined are locally stable and that anti-ferroelectric switching is unlikely to be observed in Pb2MnTeO6.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000375519700027	Publication Date	2016-04-08
	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	9	Open Access
	Notes				Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:134219			Serial	4258
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	Author	Mikita, R.; Aharen, T.; Yamamoto, T.; Takeiri, F.; Ya, T.; Yoshimune, W.; Fujita, K.; Yoshida, S.; Tanaka, K.; Batuk, D.; Abakumov, A.M.; Brown, C.M.; Kobayashi, Y.; Kageyama, H.;
	Title	Topochemical nitridation with anion vacancy -assisted N^3-/O^2- exchange			Type	A1 Journal article
	Year	2016	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	138	Issue	138	Pages	3211-3217
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We present how the introduction of anion vacancies in oxyhydrides enables a route to access new oxynitrides, by conducting ammonolysis of perovskite oxyhydride EuTiO3-xHx (x similar to 0.18). At 400 degrees C, similar to our studies on BaTiO3-xHx, hydride lability enables a low temperature direct ammonolysis of EUTi3.82+O-2.82/H-0.18, leading to the N3-/H--exchanged product EuTi4+O2.82No0.12 square 0.06 center dot When the ammonolysis temperature was increased up to 800 degrees C, we observed a further nitridation involving N3-/O2- exchange, yielding a fully oxidized Eu3+Ti4+O2N with the GdFeO3-type distortion (Pnma) as a metastable phase, instead of pyrochlore structure. Interestingly, the same reactions using the oxide EuTiO3 proceeded through a 1:1 exchange of N3- with O-2 only above 600 degrees C and resulted in incomplete nitridation to EuTi02.25N0.75, indicating that anion vacancies created during the initial nitridation process of EuTiO2.82H0.18 play a crucial role in promoting anion (N3-/O2-) exchange at high temperatures. Hence, by using (hydride-induced) anion-deficient precursors, we should be able to expand the accessible anion composition of perovskite oxynitrides.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000371945800055	Publication Date	2016-02-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 13.858
	Call Number	UA @ lucian @ c:irua:133156			Serial	4266
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	Author	Ilin, A.; Martyshov, M.; Forsh, E.; Forsh, P.; Rumyantseva, M.; Abakumov, A.; Gaskov, A.; Kashkarov, P.
	Title	UV effect on NO₂ sensing properties of nanocrystalline In₂O₃			Type	A1 Journal article
	Year	2016	Publication	Sensors and actuators : B : chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	231	Issue	231	Pages	491-496
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Nanocrystalline indium oxide films with extremely small grains in range of 7-40 nm are prepared by sol-gel method. The influence of grain size on the sensitivity of indium oxide to nitrogen dioxide in low concentration at room temperature is investigated under the UV illumination and without illumination. The sensitivity increases with the decrease of grain sizes when In2O3 is illuminated while in the dark In2O3 with intermediate grain size exhibits the highest response. An explanation of the different behavior of the In2O3 with different grain size sensitivity to NO2 under illumination and in the dark is proposed. We demonstrate that pulsed illumination may be used for NO2 detection at room temperature that significantly reduces the power consumption of sensor. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000374330900055	Publication Date	2016-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-4005	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.401	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 5.401
	Call Number	UA @ lucian @ c:irua:133630			Serial	4273
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