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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	Percebom, A.M.M.; Giner-casares, J.J.; Claes, N.; Bals, S.; Loh, W.; Liz-Marzan, L.M.
	Title	Janus Gold Nanoparticles Obtained via Spontaneous Binary Polymer Shell Segregation			Type	A1 Journal article
	Year	2016	Publication	Chemical communications	Abbreviated Journal	Chem Commun
	Volume	52	Issue	52	Pages	4278-4281
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Janus gold nanoparticles are of high interest because they allow directed self-assembly and display plasmonic properties. We succeeded in coating gold nanoparticles with two different polymers that form a Janus shell. The spontaneous segregation of two immiscible polymers at the surface of the nanoparticles was verified by NOESY NMR and most importantly by electron microscopy analysis in two and three dimensions. The Janus structure is additionally shown to affect the aggregation behavior of the nanoparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000372176500003	Publication Date	2016-02-09
	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	44	Open Access	OpenAccess
	Notes	Funding is acknowledged from the European Research Council (ERC Advanced Grant #267867 Plasmaquo, and ERC Starting Grant #335078 Colouratom). A.M.P. thanks the Brazilian FAPESP for financial support (FAPESP 2012/21930-3 and 2014/01807-8) and J.J. G.-C. acknowledges the Spanish MINECO for a Juan de la Cierva fellowship (#JCI-2012-12517). We thank Ada Herrero Ruiz and Daniel Padró for help with NMR measurements, Malou Henriksen for cell experiments and the Brazilian Synchrotron Laboratory (LNLS) for allocation of SAXS beamtime.; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 6.319
	Call Number	c:irua:133168			Serial	4009
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	Author	Yang, Z.; Altantzis, T.; Zanaga, D.; Bals, S.; Van Tendeloo, G.; Pileni, M.-P.
	Title	Supracrystalline Colloidal Eggs: Epitaxial Growth and Freestanding Three-Dimensional Supracrystals in Nanoscaled Colloidosomes			Type	A1 Journal article
	Year	2016	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	138	Issue	138	Pages	3493-3500
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The concept of template-confined chemical reactions allows the synthesis of complex molecules that would hardly be producible through conventional method. This idea was developed to produce high quality nanocrystals more than 20 years ago. However, template-mediated assembly of colloidal nanocrystals is still at an elementary level, not only because of the limited templates suitable for colloidal assemblies, but also because of the poor control over the assembly of nanocrystals within a confined space. Here, we report the design of a new system called “supracrystalline colloidal eggs” formed by controlled assembly of nanocrystals into complex colloidal supracrystals through superlattice-matched epitaxial overgrowth along the existing colloidosomes. Then, with this concept, we extend the supracrystalline growth to lattice-mismatched binary nanocrystal superlattices, in order to reach anisotropic superlattice growths, yielding freestanding binary nanocrystal supracrystals that could not be produced previously.
	Address	CEA/IRAMIS , CEA Saclay F-91191 Gif-sur-Yvette, France
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000372477700034	Publication Date	2016-02-24
	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	57	Open Access	OpenAccess
	Notes	The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by the European Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). The authors thank Dr. P. A. Albouy for the SAXS measurement.; esteem2_ta			Approved	Most recent IF: 13.858
	Call Number	c:irua:131923 c:irua:131923			Serial	4018
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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	Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A.
	Title	DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces			Type	A1 Journal article
	Year	2016	Publication	ChemCatChem	Abbreviated Journal	Chemcatchem
	Volume	8	Issue	8	Pages	1208-1217
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373074900026	Publication Date	2016-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1867-3880	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.803	Times cited	8	Open Access
	Notes	; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ;			Approved	Most recent IF: 4.803
	Call Number	c:irua:133236			Serial	4070
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	Author	Janssens, K.; van der Snickt, G.; Alfeld, M.; Noble, P.; van Loon, A.; Delaney, J.; Conover, D.; Zeibel, J.; Dik, J.
	Title	Rembrandt's 'Saul and David' (c. 1652) : use of multiple types of smalt evidenced by means of non-destructive imaging			Type	A1 Journal article
	Year	2016	Publication	Microchemical journal	Abbreviated Journal	Microchem J
	Volume	126	Issue		Pages	515-523
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The painting Saul and David, considered to date from c. 1652 and previously attributed to Rembrandt van Rijn and/or his studio, is a complex work of art that has been recently subjected to intensive investigation and conservation treatment. The goal of the research was to give insight into the painting's physical construction and condition in preparation for conservation treatment. It was also anticipated that analysis would shed light on authenticity questions and Rembrandt's role in the creation of the painting. The painting depicts the Old Testament figures of King Saul and David. At left is Saul, seated, holding a spear and wiping a tear from his eye with a curtain. David kneels before him at the right playing his harp. In the past, the large sections with the life-size figures were cut apart and later reassembled. A third piece of canvas was added to replace a missing piece of canvas above the head of David. As part of the investigation into the authenticity of the curtain area, a number of paint micro samples were examined with LM and SEM-EDX. Given that the earth, smalt and lake pigments used in the painting could not be imaged with traditional imaging techniques, the entire painting was also examined with state of the art non-destructive imaging techniques. Special attention was devoted to the presence of cobalt-containing materials, specifically the blue glass pigment smalt considered characteristic for the late Rembrandt. A combination of quantitative electron microprobe analysis and macroscopic X-ray fluorescence scanning revealed that three types of cobalt-containing materials are present in the painting. The first type is a cobalt drier that was found in the overpaint used to cover up the canvas inset and the joins that were added in the 19th century. The other two Co-containing materials are part of the original paint used by Rembrandt and comprise two varieties of smalt, a K-rich glass pigment that derives its gray-blue color by doping with Co-ions. Smalt paint with a higher Ni content (NiO:CoO ratio of around 1:4) was used to depict the blue stripes in Saul's colorful turban, while smalt with a lower Ni content was employed (NiO:CoO ratio of around 1:5) for the broad expanses of Saul's garments. The presence of two types of smalt not only supports the recent re-attribution of the painting to Rembrandt, but also that the picture was painted in two phases. Saul's dark red garment is painted in a rough, “loose” manner and the now discolored smalt-rich layer was found to have been partially removed during a past restoration treatment/s. In contrast, the blue-green smalt in the turban is much better preserved and provides a colorful accent. While the use of different types of smalt in a Rembrandt painting has been previously identified using quantitative EDX analysis of paint cross-sections, to the best of our knowledge this is the first time such a distinction has been observed in a 17th-century painting using non-destructive imaging techniques. In addition to the XRF-based non-invasive elemental mapping, hyperspectral imaging in the visual to near-infrared (VNIR) region was also carried out. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373647500063	Publication Date	2016-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.034	Times cited	18	Open Access
	Notes	; This research is part of the ReVisualising late Rembrandt: Developing and Applying New Imaging Techniques research project, supported by the Science4Arts research program of the Netherlands Organisation for Scientific Research (NWO, The Hague, NL, ReVisRembrandt project) and the National Science Foundation (NSF, Washington DC, USA, award 1041827). We would like to thank colleagues of the Mauritshuis (The Hague, NL) and the Dutch Cultural Heritage Agency (RCE) in Rijswijk, NL for their support and assistance during the scanning of the Saul and David painting. The GOA project “SOLARPAINT” (University of Antwerp) and the Fund Baillet Latour (Brussels, B) are acknowledged for financial support to GvdS and KJ. We also like to acknowledge the help of Eliza Longhini and Stijn Legrand during some of the XRF scanning stages. ;			Approved	Most recent IF: 3.034
	Call Number	UA @ admin @ c:irua:133258			Serial	5813
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	Author	Verbruggen, S.W.; Keulemans, M.; van Walsem, J.; Tytgat, T.; Lenaerts, S.; Denys, S.
	Title	CFD modeling of transient adsorption/desorption behavior in a gas phase photocatalytic fiber reactor			Type	A1 Journal article
	Year	2016	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	292	Issue		Pages	42-50
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	We present the use of computational fluid dynamics (CFD) for accurately determining the adsorption parameters of acetaldehyde on photocatalytic fiber filter material, integrated in a continuous flow system. Unlike the traditional analytical analysis based on Langmuir adsorption, not only steady-state situations but also transient phenomena can be accounted for. Air displacement effects in the reactor and gas detection cell are investigated and inherently made part of the model. Incorporation of a surface aldol condensation reaction in the CFD analysis further improves the accuracy of the model which enables to extract precise, intrinsic adsorption parameters for situations in which analytical analysis would otherwise fail.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373648000005	Publication Date	2016-02-09
	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	12	Open Access
	Notes	; S.W.V. acknowledges the Research Foundation – Flanders (FWO) for a postdoctoral fellowship. M.K. acknowledges the IWT for a Ph.D. fellowship. Konstantina Kalafata and Ioanna Fasaki are greatly thanked for providing the NanoPhos suspension. Bioscience Engineering bachelor students M. Gerritsma, J. Helsen and Y. Riahi Drif are thanked for their assistance in performing the adsorption experiments. ;			Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:130876			Serial	5934
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	Author	De Dobbelaere, C.; Lourdes Calzada, M.; Bretos, I.; Jimenez, R.; Ricote, J.; Hadermann, J.; Hardy, A.; Van Bael, M.K.
	Title	Gaining new insight into low-temperature aqueous photochemical solution deposited ferroelectric PbTiO3 films			Type	A1 Journal article
	Year	2016	Publication	Materials chemistry and physics	Abbreviated Journal	Mater Chem Phys
	Volume	174	Issue		Pages	28-40
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The nature of the low-temperature photochemical assisted formation process of ferroelectric lead titanate (PbTiO3) films is studied in the present work. Films are obtained by the deposition of an aqueous solution containing citric acid based (citrato) metal ion complexes with intrinsic UV activity. This UV activity is crucial for the aqueous photochemical solution deposition (aqueous PCSD) route being used. UV irradiation enhances the early decomposition of organics and results in improved electrical properties for the crystalline oxide film, even if the film is crystallized at low temperature. GATR-FTIR shows that UV irradiation promotes the decomposition of organic precursor components, resulting in homogeneous films if applied in the right temperature window during film processing. The organic content, morphology and crystallinity of the irradiated films, achieved at different processing atmospheres and temperatures, is studied and eventually correlated to the functional behavior of the obtained films. This is an important issue, as crystalline films obtained at low temperatures often lack ferroelectric responses. In this work, the film prepared in pure oxygen at the very low temperature of 400 degrees C and after an optimized UV treatment presents a significant remanent polarization value of P-r = 8.8 mu C cm(-2). This value is attributed to the better crystallinity, the larger grain size and the reduced porosity obtained thanks to the early film crystallization effectively achieved through the UV treatment in oxygen. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000373865700005	Publication Date	2016-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0254-0584	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.084	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 2.084
	Call Number	UA @ lucian @ c:irua:144729			Serial	4659
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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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	Author	Ovsyannikov, S.V.; Bykov, M.; Bykova, E.; Kozlenko, D.P.; Tsirlin, A.A.; Karkin, A.E.; Shchennikov, V.V.; Kichanov, S.E.; Gou, H.; Abakumov, A.M.; Egoavil, R.; Verbeeck, J.; McCammon, C.; Dyadkin, V.; Chernyshov, D.; van Smaalen, S.; Dubrovinsky, L.S.
	Title	Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation			Type	A1 Journal article
	Year	2016	Publication	Nature chemistry	Abbreviated Journal	Nat Chem
	Volume	8	Issue	8	Pages	501-508
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Phase transitions that occur in materials, driven, for instance, by changes in temperature or pressure, can dramatically change the materials' properties. Discovering new types of transitions and understanding their mechanisms is important not only from a fundamental perspective, but also for practical applications. Here we investigate a recently discovered Fe4O5 that adopts an orthorhombic CaFe3O5-type crystal structure that features linear chains of Fe ions. On cooling below approximately 150 K, Fe4O5 undergoes an unusual charge-ordering transition that involves competing dimeric and trimeric ordering within the chains of Fe ions. This transition is concurrent with a significant increase in electrical resistivity. Magnetic-susceptibility measurements and neutron diffraction establish the formation of a collinear antiferromagnetic order above room temperature and a spin canting at 85 K that gives rise to spontaneous magnetization. We discuss possible mechanisms of this transition and compare it with the trimeronic charge ordering observed in magnetite below the Verwey transition temperature.
	Address	Bayerisches Geoinstitut, Universitat Bayreuth, Universitatsstrasse 30, D-95447, Bayreuth, Germany
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000374534100019	Publication Date	2016-04-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1755-4330	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	25.87	Times cited	51	Open Access
	Notes	S.V.O. acknowledges the financial support of the Deutsche Forschungsgemeinschaft (DFG) under project OV-110/1-3. A.E.K. and V.V.S. acknowledge the support of the Russian Foundation for Basic Research (Project 14–02–00622a). H.G. acknowledges the support from the Alexander von Humboldt (AvH) Foundation and the National Natural Science Foundation of China (No. 51201148). A.M.A., R.E. and J.V. acknowledge financial support from the European Commission (EC) under the Seventh Framework Programme (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483- ESTEEM2. R.E. acknowledges support from the EC under FP7 Grant No. 246102 IFOX. A.M.A. acknowledges funding from the Russian Science Foundation (Grant No. 14-13- 00680). A.A.T. acknowledges funding and from the Federal Ministry for Education and Research through the Sofja Kovalevkaya Award of the AvH Foundation. Funding from the Fund for Scientific Research Flanders under FWO Project G.0044.13N is acknowledged. M.B. and S.v.S. acknowledge support from the DFG under Project Sm55/15-2. We acknowledge the European Synchrotron Radiation Facility for the provision of synchrotron radiation facilities.; esteem2jra2; esteem2jra3			Approved	Most recent IF: 25.87
	Call Number	c:irua:133593 c:irua:133593UA @ admin @ c:irua:133593			Serial	4068
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	Author	Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M.
	Title	Mo2C as a high capacity anode material: a first-principles study			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	16	Pages	6029-6035
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000374790700033	Publication Date	2016-03-18
	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	202	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 Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ;			Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:144763			Serial	4669
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	Author	Kim, E.; Spooren, J.; Broos, K.; Nielsen, P.; Horckmans, L.; Vrancken, K.C.; Quaghebeur, M.
	Title	New method for selective Cr recovery from stainless steel slag by NaOCl assisted alkaline leaching and consecutive BaCrO₄ precipitation			Type	A1 Journal article
	Year	2016	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	295	Issue		Pages	542-551
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	A new hydrometallurgical method was investigated for selective leaching of chromium from stainless steel slag (SS slag) consisting of temperature controlled extraction with NaOH in the presence of NaOCl, followed by water leaching. After parameter optimization of the NaOCl-NaOH extraction step, a selective Cr leaching of 68% was reached, while dissolution of matrix materials was low (Al 0.3%, Ca 2.0%, Si 0.4%). The optimum conditions for the investigated system are: 105 degrees C, 6 h, SS slag particle size <63 mu m, mass ratio of NaOH to SS slag 0.13, and 3.3 mmol NaOCl to 1 g SS slag. The described oxidative alkaline leaching process by hypochlorite enables selective recovery of Cr at a significantly lower temperature and required amount of alkaline agent than molten salt or alkaline roasting processes. BaCrO4 was precipitated to purify and concentrate Cr from the leachate in which also minor amounts of Mn and V were present. This method allowed for a 99.9% Cr recovery rate. The obtained leaching residue shows no alterations of the SS slag's mineralogy with respect to untreated material. Therefore, a known carbonation treatment of the slag can be applied to prepare novel construction materials with a lowered Cr content. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375507300059	Publication Date	2016-03-22
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:133632			Serial	8302
Permanent link to this record



	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
Permanent link to this record



	Author	Yuan, R.; Claes, N.; Verheyen, E.; Tuel, A.; Bals, S.; Breynaert, E.; Martens, J.; Kirschhock, C.E.A.
	Title	Synthesis of IWW-type germanosilicate zeolite using 5-azonia-spiro[4, 4]nonane as structure directing agent			Type	A1 Journal article
	Year	2016	Publication	New journal of chemistry	Abbreviated Journal	New J Chem
	Volume	40	Issue	40	Pages	4319-4324
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	IWW-type zeolite with Si/Ge of 4.9 is obtained using 5-azonia-spiro[4,4]nonane as template in fluoride-free medium under hydrothermal conditions at 175 °C. In an otherwise identical synthesis, using the related 5-azonia-spiro[4,5]decane as structure directing agent, a mixture of IWW and NON zeolite types was formed. In absence of GeO2 from the reactant mixture, pure NON formed. The IWW zeolite was characterized by XRD, SEM, and HRTEM. IWW zeolite displayed a unique morphology and could be calcined at 600 °C without loss of crystallinity. The Si/Ge ratio of the IWW zeolite was increased by postsynthesis modification. Part of the germanium could be eliminated from the as-synthesized IWW zeolite by acid leaching using 6 M HCl solution. Also the calcined material could be degermanated. Here the presence of a silicon source in the acidic leaching solution minimized structural damage. This way the Si/Ge ratio of the IWW zeolite was increased from 4.9 up to 10.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375586400038	Publication Date	2016-02-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.269	Times cited	8	Open Access	OpenAccess
	Notes	The authors acknowledge FWO/NWO and ESRF for providing beam time at the DUBBLE and SNBL beamlines (ESRF, Grenoble) and P. Abdala for her assistance during the use of the beamline. The authors are grateful to L. Van Tendeloo for taking SEM images. I. Cuppens and K. Houthoofd are thanked for the ICP and AAS measurements. R.Y. acknowledges Chinese Scholarship Council for a CSC doctoral fellowship. JAM and CEAK acknowledge the Flemish government for long-term structural funding (Methusalem). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 3.269
	Call Number	c:irua:133671			Serial	4027
Permanent link to this record



	Author	Sóti, V.; Jacquet, N.; Apers, S.; Richel, A.; Lenaerts, S.; Cornet, I.
	Title	Monitoring the laccase reaction of vanillin and poplar hydrolysate			Type	A1 Journal article
	Year	2016	Publication	Journal of chemical technology and biotechnology	Abbreviated Journal	J Chem Technol Biot
	Volume	91	Issue	6	Pages	1914-1922
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	BACKGROUND Laccase is an intensively researched enzyme for industrial use. Except for decolorisation measurements, HPLC analysis is the conventional method for monitoring the phenolic removal during laccase enzyme reaction. This paper reports an investigation of the continuous UV absorbance follow-up of the laccase reaction with steam pretreated poplar hydrolysate. RESULTS Vanillin was used as a model substrate and lignocellulose xylose rich fraction (XRF) as a biologically complex substrate for laccase detoxification. The reaction was followed by HPLC-UV as well as by UV spectrometric measurements. Results suggest that the reaction can be successfully monitored by measuring the change of UV absorbance at 280 nm, without previous compound separation. In case of XRF experiments the spectrophotometric follow-up is especially useful, as HPLC analysis takes a long time and provides less information than in case of single substrates. The method seems to be suitable for optimization and process control. CONCLUSION The obtained results can help to construct a fast, easy and straightforward monitoring system for laccase-phenolic substrate reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375768300040	Publication Date	2015-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0268-2575; 1097-4660	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.135	Times cited	3	Open Access
	Notes	; This research is financed by the University of Antwerp (project number 15 FA100 002). ;			Approved	Most recent IF: 3.135
	Call Number	UA @ admin @ c:irua:127694			Serial	5972
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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	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	Thirumalraj, alamurugan; Palanisamy, S.; Chen, S.-M.; De Wael, K.
	Title	A graphene/gelatin composite material for the entrapment of hemoglobin for bioelectrochemical sensing applications			Type	A1 Journal article
	Year	2016	Publication	Journal of the electrochemical society	Abbreviated Journal	J Electrochem Soc
	Volume	163	Issue	7	Pages	265-271
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	In the present work, a novel graphene (GN) and gelatin (GTN) composite was prepared and used as an immobilization matrix for hemoglobin (Hb). Compared with Hb immobilized on a bare, GN or GTN modified glassy carbon electrode (GCE), a stable and pair of well-defined quasi redox couple was observed at an Hb modified GN/GTN composite GCE at a formal potential of −0.306 V versus Ag\|AgCl. The direct electrochemical behavior of Hb was greatly enhanced by the presence of both GTN and GN. A heterogeneous electron transfer rate constant (Ks) was calculated as 3.82 s−1 for Hb immobilized at GN/GTN modified GCE, which indicates the fast direct electron transfer of Hb toward the electrode surface. The biosensor shows a stable and wide linear response for H2O2 in the linear response range from 0.1 μM to 786.6 μM with an analytical sensitivity and limit of detection of 0.48 μAμM−1 cm−2 and 0.04 μM, respectively. The fabricated biosensor holds its high selectivity in the presence of potentially active interfering species and metal ions. The biosensor shows its satisfactory practical ability in the commercial contact lens solution and human serum samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000377412900047	Publication Date	2016-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-4651	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.259	Times cited	9	Open Access
	Notes	; This project was supported by the Ministry of Science and Technology (project no. NSC1012113M027001MY3), Taiwan (Republic of China). The authors express their sincere thanks to Prof. Bih-Show Lou, Chemistry Division, Center for General Education, Chang Gung University, Tao-Yuan, Taiwan for providing the human serum samples. ;			Approved	Most recent IF: 3.259
	Call Number	UA @ admin @ c:irua:132627			Serial	5635
Permanent link to this record



	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	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	Lottini, E.; López-Ortega, A.; Bertoni, G.; Turner, S.; Meledina, M.; Van Tendeloo, G.; de Julián Fernández, C.; Sangregorio, C.
	Title	Strongly Exchange Coupled Core\|Shell Nanoparticles with High Magnetic Anisotropy: A Strategy toward Rare-Earth-Free Permanent Magnets			Type	A1 Journal article
	Year	2016	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	28	Issue	28	Pages	4214-4222
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Antiferromagnetic(AFM)\|ferrimagnetic(FiM) core\|shell (CS) nanoparticles (NPs) of formula Co0.3Fe0.7O\|Co0.6Fe2.4O4 with mean diameter from 6 to 18 nm have been synthesized through a one-pot thermal decomposition process. The CS structure has been generated by topotaxial oxidation of the core region, leading to the formation of a highly monodisperse single inverted AFM\|FiM CS system with variable AFM-core diameter and constant FiM-shell thickness (~2 nm). The sharp interface, the high structural matching between both phases and the good crystallinity of the AFM material have been structurally demonstrated and are corroborated by the robust exchange-coupling between AFM and FiM phases, which gives rise to one among the largest exchange bias (HE) values ever reported for CS NPs (8.6 kOe) and to a strongly enhanced coercive field (HC). In addition, the investigation of the magnetic properties as a function of the AFM-core size (dAFM), revealed a non-monotonous trend of both HC and HE, which display a maximum value for dAFM = 5 nm (19.3 and 8.6 kOe, respectively). These properties induce a huge improvement of the capability of storing energy of the material, a result which suggests that the combination of highly anisotropic AFM\|FiM materials can be an efficient strategy towards the realization of novel Rare Earth-free permanent magnets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000378973100013	Publication Date	2016-05-20
	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	48	Open Access
	Notes	This work was supported by the EU-FP7 through NANOPYME Project (No. 310516) and Integrated Infrastructure Initiative ESTEEM2 (No. 312483). S.T. gratefully acknowledges the FWO Flanders for a post-doctoral scholarship.; esteem2_ta			Approved	Most recent IF: 9.466
	Call Number	c:irua:134084 c:irua:134084			Serial	4092
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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	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	Nikolaev, A.V.; Lamoen, D.; Partoens, B.
	Title	Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions			Type	A1 Journal article
	Year	2016	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	145	Issue	145	Pages	014101
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379584700003	Publication Date	2016-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes	A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov.			Approved	Most recent IF: 2.965
	Call Number	c:irua:134290			Serial	4099
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	Author	Trashin, S.; De Jong, M.; Meynen, V.; Dewilde, S.; De Wael, K.
	Title	Attaching redox proteins onto electrode surfaces by bis-silane			Type	A1 Journal article
	Year	2016	Publication	ChemElectroChem	Abbreviated Journal	Chemelectrochem
	Volume	3	Issue	7	Pages	1035-1038
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Immobilization of redox proteins on electrode surfaces is of special interest for mechanistic studies and applications because of a well-controlled redox state of protein molecules by a polarized electrode and fast electron transfer kinetics, free from diffusion limitation. Here, bis-organosilane (1,2-bis(trimethoxysilyl)ethane) was applied as a fresh solution in a pH 7 phosphate buffer without use of any organic solvent, sol-gel or mesoporous bulk matrix. A short aging period of 30 minutes before deposition on the electrodes was optimal for the immobilization of proteins. Three redox proteins (cytochrome c, neuroglobin and GLB-12) were confined to the gold surface of electrodes with high coverages and stability, indicating that the suggested technique is simple, efficient and generic in nature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000380043500001	Publication Date	2016-03-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-0216	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.136	Times cited	4	Open Access
	Notes	; The authors thank the Fund for Scientific Research-Flanders (FWO) (Grant G.0687.13) and the GOA-BOF UA 2013-2016 (project ID 28312) for funding. ;			Approved	Most recent IF: 4.136
	Call Number	UA @ admin @ c:irua:132628			Serial	5485
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	Author	Mikhailova, D.; Karakulina, O.M.; Batuk, D.; Hadermann, J.; Abakumov, A.M.; Herklotz, M.; Tsirlin, A.A.; Oswald, S.; Giebeler, L.; Schmidt, M.; Eckert, J.; Knapp, M.; Ehrenberg, H.
	Title	Layered-to-Tunnel Structure Transformation and Oxygen Redox Chemistry in LiRhO₂upon Li Extraction and Insertion			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	7079-7089
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Layered Li(M,Li)O2 (where M is a transition metal) ordered rock-salt-type structures are used in advanced metal-ion batteries as one of the best hosts for the reversible intercalation of Li ions. Besides the conventional redox reaction involving oxidation/reduction of the M cation upon Li extraction/insertion, creating oxygen-located holes because of the partial oxygen oxidation increases capacity while maintaining the oxidized oxygen species in the lattice through high covalency of the M–O bonding. Typical degradation mechanism of the Li(M,Li)O2 electrodes involves partially irreversible M cation migration toward the Li positions, resulting in gradual capacity/voltage fade. Here, using LiRhO2 as a model system (isostructural and isoelectronic to LiCoO2), for the first time, we demonstrate an intimate coupling between the oxygen redox and M cation migration. A formation of the oxidized oxygen species upon electrochemical Li extraction coincides with transformation of the layered Li1–xRhO2 structure into the γ-MnO2-type rutile–ramsdellite intergrowth LiyRh3O6 structure with rutile-like [1 × 1] channels along with bigger ramsdellite-like [2 × 1] tunnels through massive and concerted Rh migration toward the empty positions in the Li layers. The oxidized oxygen dimers with the O–O distances as short as 2.26 Å are stabilized in this structure via the local Rh–O configuration reminiscent to that in the μ-peroxo-μ-hydroxo Rh complexes. The LiyRh3O6 structure is remarkably stable upon electrochemical cycling illustrating that proper structural implementation of the oxidized oxygen species can open a pathway toward deliberate employment of the anion redox chemistry in high-capacity/high-voltage positive electrodes for metal-ion batteries. Upon chemical or electrochemical oxidation, layered LiRhO2 shows a unique structural transformation that involves both cation migration and oxidation of oxygen resulting in a stable tunnel-like rutile−ramsdellite intergrowth LiyRh3O6 structure. This structure demonstrates excellent performance with the steady and reversible capacity of ∼200 mAh/g. The stability of LiyRh3O6 is rooted in the accommodation of partially oxidized oxygen species through the formation of short O−O distances that are compatible with the connectivity of RhO6 octahedra.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000380181400035	Publication Date	2016-07-18
	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	12	Open Access
	Notes	Bundesministerium fur Bildung und Forschung, 03SF0477B ; Fonds Wetenschappelijk Onderzoek, G040116N ;			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @ c:irua:140848			Serial	4424
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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	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
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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	Aghaei, M.; Lindner, H.; Bogaerts, A.
	Title	Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations			Type	A1 Journal article
	Year	2016	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	88	Issue	88	Pages	8005-8018
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization.
	Address	Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000381654800020	Publication Date	2016-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	9	Open Access
	Notes	The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO), Grant Number 6713. 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: 6.32
	Call Number	PLASMANT @ plasmant @ c:irua:135644			Serial	4293
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