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	Author	Sena, R.P.; Hadermann, J.; Chin, C.-M.; Hunter, E.C.; Battle, P.D.
	Title	Structural chemistry and magnetic properties of the perovskite SrLa₂Ni₂TeO₉			Type	A1 Journal article
	Year	2016	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	243	Issue	243	Pages	304-311
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A polycrystalline sample of SrLa2Ni2TeO9 has been synthesized using a standard ceramic method and characterized by neutron diffraction, magnetometry and electron microscopy. The compound adopts a monoclinic, perovskite-like structure with space group P2(1)/n in and unit cell parameters a=5.6008(1), b = 5.5872(1), c=7.9018(2) angstrom, p=90.021(6)degrees at room temperature. The two crystallographically-distinct B sites are occupied by Ni2+ and Te6+ in ratios of 83:17 and 50:50. Both ac and dc magnetometry suggest that the compound is a spin glass below 35 K but the neutron diffraction data show that some regions of the sample are antiferromagnetic. Electron microscopy revealed twinning on a nanoscale and local variations in composition. These defects are thought to be responsible for the presence of two distinct types of antiferromagnetic ordering. (C) 2016 The Authors. Published by Elsevier Inc.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000384874100041	Publication Date	2016-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 2.299
	Call Number	UA @ lucian @ c:irua:137232			Serial	4403
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	Author	Li, M.-R.; Deng, Z.; Lapidus, S.H.; Stephens, P.W.; Segre, C.U.; Croft, M.; Sena, R.P.; Hadermann, J.; Walker, D.; Greenblatt, M.
	Title	Ba-3(Cr0.97(1)Te0.03(1))(2)TeO9: in Search of Jahn-Teller Distorted Cr(II) Oxide			Type	A1 Journal article
	Year	2016	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	55	Issue	55	Pages	10135-10142
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A novel 6H-type hexagonal perovskite Ba-3(Cr0.97(1)Te0.03(1))(2)TeO9 was prepared at high pressure (6 GPa) and temperature (1773 K). Both transmission electron microscopy and synchrotron powder X-ray diffraction data demonstrate that Ba-3(Cr0.97(1)Te0.03(1))(2)TeO9 crystallizes in P6(3)/mmc with face-shared (Cr0.97(1)Te0.03(1))O-6 octahedral pairs interconnected with TeO6 octahedra via corner-sharing. Structure analysis shows a mixed Cr2+/Cr3+ valence state with similar to 10% Cr2+. The existence of Cr2+ in Ba-3(Cr0.10(1)2+Cr0.87(1)3+Te0.036+)(2)TeO9 is further evidenced by X-ray absorption near-edge spectroscopy. Magnetic properties measurements show a paramagnetic response down to 4 K and a small glassy-state curvature at low temperature. In this work, the octahedral Cr2+O6 component is stabilized in an oxide material for the first time; the expected Jahn-Teller distortion of high-spin (d(4)) Cr2+ is not found, which is attributed to the small proportion of Cr2+ (similar to 10%) and the face-sharing arrangement of CrO6 octahedral pairs, which structurally disfavor axial distortion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000385785700026	Publication Date	2016-09-28
	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	2	Open Access
	Notes				Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:140313			Serial	4440
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	Author	Folens, K.; Leus, K.; Nicomel, N.R.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Du Laing, G.; Van Der Voort, P.
	Title	Fe3O4@MIL-101-A selective and regenerable adsorbent for the removal of as species from water			Type	A1 Journal article
	Year	2016	Publication	European journal of inorganic chemistry	Abbreviated Journal	Eur J Inorg Chem
	Volume	2016	Issue	2016	Pages	4395-4401
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The chromium-based metal organic framework MIL-101(Cr) served as a host for the in situ synthesis of Fe3O4 nano particles. This hybrid nanomaterial was tested as an adsorbent for arsenite and arsenate species in groundwater and surface water and showed excellent affinity towards As-III and As-V species. The adsorption capacities of 121.5 and 80.0 mg g(-1) for arsenite and arsenate species, respectively, are unprecedented. The presence of Ca2+, Mg2+, and phosphate ions and natural organic matter does not affect the removal efficiency or the selectivity. The structural integrity of the hybrid nanomaterial was maintained during the adsorption process and even after desorption through phosphate elution. Additionally, no significant leaching of Cr or Fe species was observed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000386166900019	Publication Date	2016-04-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-1948	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.444	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 2.444
	Call Number	UA @ lucian @ c:irua:139220			Serial	4442
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	Author	Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings			Type	A1 Journal article
	Year	2017	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	89	Issue	89	Pages	3326-3334
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000397478300015	Publication Date	2017-02-23
	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	7	Open Access	OpenAccess
	Notes	; 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 Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ lucian @ c:irua:140886			Serial	4451
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	Author	Kuno, Y.; Tassel, C.; Fujita, K.; Batuk, D.; Abakumov, A.M.; Shitara, K.; Kuwabara, A.; Moriwake, H.; Watabe, D.; Ritter, C.; Brown, C.M.; Yamamoto, T.; Takeiri, F.; Abe, R.; Kobayashi, Y.; Tanaka, K.; Kageyama, H.
	Title	ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure			Type	A1 Journal article
	Year	2016	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	138	Issue	138	Pages	15950-15955
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R (3) over barc) high-temperature LiNbO3-type structure (HTLN-type). The stabilization of the HTLN-type structure down to low temperatures (at least 20 K) makes it possible to investigate not only the stability of this phase, but also the phase transition to a noncentrosymmetric (R3c) LiNbO3-type structure (LN-type) which is yet to be clarified. Synchrotron and neutron diffraction studies in combination with transmission electron microscopy show that Zn is located at a disordered 12c site instead of 6a, implying an order disorder mechanism of the phase transition. It is found that the dosed d-shell of Zn2+, as well as the high-valent Ta5+ ion, is responsible for the stabilization of the HTLN-type structure, affording a novel quasitriangular ZnO2N coordination. Interestingly, only 3% Zn substitution for MnTaO2N induces a phase transition from LN- to HTLN-type structure, implying the proximity in energy between the two structural types, which is supported by the first-principles calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000389962800032	Publication Date	2016-11-18
	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	13	Open Access
	Notes				Approved	Most recent IF: 13.858
	Call Number	UA @ lucian @ c:irua:140298			Serial	4452
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	Author	Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H.
	Title	Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3			Type	A1 Journal article
	Year	2016	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	17	Issue	17	Pages	3985-3991
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000389534800018	Publication Date	2016-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	12	Open Access
	Notes	; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ;			Approved	Most recent IF: 3.075
	Call Number	UA @ lucian @ c:irua:140245			Serial	4458
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	Author	Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H.
	Title	Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity			Type	A1 Journal article
	Year	2017	Publication	Materials chemistry and physics	Abbreviated Journal	Mater Chem Phys
	Volume	186	Issue	186	Pages	353-364
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000390621200044	Publication Date	2016-11-04
	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	17	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.084
	Call Number	UA @ lucian @ c:irua:140333			Serial	4465
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	Author	Batuk, D.; Batuk, M.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Tyablikov, O.A.; Hadermann, J.; Abakumov, A.M.
	Title	Crystal Structure, Defects, Magnetic and Dielectric Properties of the Layered Bi3n+1Ti7Fe3n-3,O9n+11 Perovskite-Anatase lntergrowths			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	56	Pages	931-942
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The Bi3n+1Ti7Fe3n-3,O9n+11 materials are built of (001)(p) plane parallel perovskite blocks with a thickness of n (Ti,Fe)O-6 octahedra, separated by periodic translational interfaces. The interfaces are based on anatase-like chains of edge -sharing (Ti,Fe)O-6 octahedra. Together with the octahedra of the perovskite blocks, they create S-shaped tunnels stabilized by lone pair Bi3+ cations. In this work, the structure of the n = 4-6 Bi3n+1Ti7Fe3n-3,O9n+11 homologues is analyzed in detail using advanced transmission electron microscopy, powder X-ray diffraction, and Mossbauer spectroscopy. The connectivity of the anatase-like chains to the perovskite blocks results in,a 3ap periodicity along the interfaces, so that they can be located either on top of each other or with shifts of +/- a(p) along [100](p). The ordered arrangement of the interfaces gives rise to orthorhombic Immm and monoclinic A2/m polymorphs with the unit cell parameters a = 3a(p), b = b(p), c = 2(n + 1)c(p) and a = 3a(p), b = b(p), c = 2(n + 1)c(p) – a(p), respectively. While the n = 3 compound is orthorhombic, the monoclinic modification is more favorable in higher homologues. The Bi3n+1Ti7Fe3n-3,O9n+11 structures demonstrate intricate patterns of atomic displacements in the perovskite blocks, which are supported by the stereochemical activity of the Bi3+ cations. These patterns are coupled to the cationic coordination of the oxygen atoms in the (Ti,Fe)O-2 layers at the border of the perovskite blocks. The coupling is strong in the 1/ = 3, 4 homologues, but gradually reduces with the increasing thickness of the perovskite blocks, so that, in the n = 6 compound, the dominant mode of atomic displacements is aligned along the interface planes. The displacements in the adjacent perovskite blocks tend to order antiparallel, resulting in an overall antipolar structure. The Bi3n+1Ti7Fe3n-3,O9n+11 materials demonstrate an unusual diversity of structure defects. The n = 4-6 homologues are robust antiferromagnets below T-N = 135, 220, and 295 K, respectively. They show a high dielectric constant that weakly increases with temperature and is relatively insensitive to the Ti/Fe ratio.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000392262400029	Publication Date	2016-12-25
	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	3	Open Access	Not_Open_Access
	Notes	; The work was supported by the Russian Science Foundation (grant 14-13-00680). ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:141471			Serial	4495
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	Author	Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A.
	Title	First-principles material modeling of solid-state electrolytes with the spinel structure			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000332395700048	Publication Date	2014-02-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:128893			Serial	4520
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	Author	Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M.
	Title	Large CO₂ uptake on a monolayer of CaO			Type	A1 Journal article
	Year	2017	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	5	Issue	5	Pages	2110-2114
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000395074300035	Publication Date	2016-12-19
	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	2	Open Access
	Notes	; ;			Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:142034			Serial	4556
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	Author	Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M.
	Title	Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	8	Pages	4460-4464
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000332188100069	Publication Date	2014-01-22
	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	16	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ;			Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:128874			Serial	4600
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	Author	Abeysinghe, D.; Smith, M.D.; Yeon, J.; Tran, T.T.; Sena, R.P.; Hadermann, J.; Halasyamani, P.S.; zur Loye, H.-C.
	Title	Crystal growth and structure analysis of Ce-18-W-10-O-57 : a complex oxide containing tungsten in an unusual trigonal prismatic coordination environment			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	5	Pages	2566-2575
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The noncentrosymmetric tungstate oxide, Ce18W10O57) was synthesized for the first time as high-quality single crystals via the molten chloride flux method and structurally characterized by single-crystal X-ray diffraction. The compound is a structural analogue to the previously reported La18W10O57, which crystallizes in the hexagonal space group P (6) over bar 2c. The +3 oxidation state of cerium in Ce18W10O57 was achieved via the in situ reduction of Ce(IV) to Ce(III) using Zn metal. The structure consists of both isolated and face-shared WO6 octahedra and, surprisingly, isolated WO6 trigonal prisms. A careful analysis of the packing arrangement in the structure makes it possible to explain the unusual structural architecture of Ce18W10O57, which is described in detail. The temperature-dependent magnetic susceptibility of Ce18W10O57 indicates that the cerium(III) f(1) cations do not order magnetically and exhibit simple paramagnetic behavior. The SHG efficiency of Ln(18)W(10)O(57) (Ln = La, Ce) was measured as a function of particle size, and both compounds were found to be SHG active with efficiency approximately equal to that of alpha-SiO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000395847300026	Publication Date	2017-02-15
	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	Not_Open_Access
	Notes	; Financial support for this work was provided by the National Science Foundation under DMR-1301757 and is gratefully acknowledged. T.T.T. and P.S.H. thank the Welch Foundation (Grant E-1457) and NSF-DMR-1503573. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:142449			Serial	4643
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	Author	Zhang, L.; Batuk, D.; Chen, G.; Tarascon, J.-M.
	Title	Electrochemically activated MnO as a cathode material for sodium-ion batteries			Type	A1 Journal article
	Year	2017	Publication	Electrochemistry communications	Abbreviated Journal	Electrochem Commun
	Volume	77	Issue		Pages	81-84
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Besides classical electrode materials pertaining to Li-ion batteries, recent interest has been devoted to pairs of active redox composites having a redox center and an intercalant source. Taking advantage of the NaPFG salt decomposition above 4.2 V. we extrapolate this concept to the electrochemical in situ preparation of F-based MnO composite electrodes for Na-ion batteries. Such electrodes exhibit a reversible discharge capacity of 145 mAh g(-1) at room temperature. The amorphization of pristine MnO electrode after activation is attributed to the electrochemical grinding effect caused by substantial atomic migration and lattice strain build-up upon cycling. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000399510400019	Publication Date	2017-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1388-2481	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.396	Times cited	8	Open Access	OpenAccess
	Notes	; This work was partially supported by the Hong Kong Research Grants Council under the General Research Fund Project #611213. L.Z. thanks the HKUST for his Postgraduate Studentship. ;			Approved	Most recent IF: 4.396
	Call Number	UA @ lucian @ c:irua:143648			Serial	4650
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	Author	Roesler, C.; Dissegna, S.; Rechac, V.L.; Kauer, M.; Guo, P.; Turner, S.; Ollegott, K.; Kobayashi, H.; Yamamoto, T.; Peeters, D.; Wang, Y.; Matsumura, S.; Van Tendeloo, G.; Kitagawa, H.; Muhler, M.; Llabres i Xamena, F.X.; Fischer, R.A.
	Title	Encapsulation of bimetallic metal nanoparticles into robust zirconium-based metal-organic frameworks : evaluation of the catalytic potential for size-selective hydrogenation			Type	A1 Journal article
	Year	2017	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	23	Issue	15	Pages	3583-3594
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The realization of metal nanoparticles (NPs) with bimetallic character and distinct composition for specific catalytic applications is an intensively studied field. Due to the synergy between metals, most bimetallic particles exhibit unique properties that are hardly provided by the individual monometallic counterparts. However, as small-sized NPs possess high surface energy, agglomeration during catalytic reactions is favored. Sufficient stabilization can be achieved by confinement of NPs in porous support materials. In this sense, metal-organic frameworks (MOFs) in particular have gained a lot of attention during the last years; however, encapsulation of bimetallic species remains challenging. Herein, the exclusive embedding of preformed core-shell PdPt and RuPt NPs into chemically robust Zr-based MOFs is presented. Microstructural characterization manifests partial retention of the core-shell systems after successful encapsulation without harming the crystallinity of the microporous support. The resulting chemically robust NP@UiO-66 materials exhibit enhanced catalytic activity towards the liquid-phase hydrogenation of nitrobenzene, competitive with commercially used Pt on activated carbon, but with superior size-selectivity for sterically varied substrates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000397502900010	Publication Date	2016-12-06
	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	13	Open Access	Not_Open_Access
	Notes	; This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft (DFG). ;			Approved	Most recent IF: 5.317
	Call Number	UA @ lucian @ c:irua:142485			Serial	4653
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	Author	Hunter, E.C.; Battle, P.D.; Sena, R.P.; Hadermann, J.
	Title	Ferrimagnetism as a consequence of cation ordering in the perovskite LaSr2Cr2SbO9			Type	A1 Journal article
	Year	2017	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	248	Issue		Pages	96-103
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A polycrystalline sample of LaSr2Cr2SbO9 has been synthesised using a standard ceramic method and characterized by x-ray and neutron diffraction, magnetometry and electron microscopy. The perovskite-related compound crystallises in the triclinic space group I1 with unit cell parameters of a=5.5344(6) angstrom, b=5.5562(5) angstrom, c=7.8292(7) angstrom, a=89.986(12)degrees, beta=90.350(5)degrees and gamma=89.926(9)degrees at room temperature. The two crystallographically-distinct, six-coordinate cation sites are occupied by Cr3+ and Sb5+ in ratios of 0.868(2):0.132(2) and 0.462(2):0.538(2). Ac and de magnetometry revealed that LaSr2Cr2SbO9 is ferrimagnetic below 150 K with a magnetisation of similar to 1.25 mu(B) per formula unit in 50 kOe at 5 K. Neutron diffraction showed that the cations on the two sites order in a G-type arrangement with a mean Cr3+ moment of 2.17(1) mu(B) at 5 K, consistent with a magnetisation of 1.32 mu(B) per formula unit.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000396386300012	Publication Date	2017-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	14	Open Access	Not_Open_Access
	Notes	; Experiments at the ISIS Pulsed Neutron and Muon Source were supported by the STFC. We are grateful to I. da Silva for the assistance provided at ISIS and to the EPSRC for financial support under Grant EP/M018954/1. We also thank Diamond Light Source Ltd (EE13284) for the award of beamtime. ;			Approved	Most recent IF: 2.299
	Call Number	UA @ lucian @ c:irua:142413			Serial	4657
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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	Chin, C.-M.; Sena, R.P.; Hunter, E.C.; Hadermann, J.; Battle, P.D.
	Title	Interplay of structural chemistry and magnetism in perovskites : a study of CaLn₂Ni₂WO₉: Ln=La, Pr, Nd			Type	A1 Journal article
	Year	2017	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	251	Issue		Pages	224-232
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polycrystalline samples of CaLn(2)Ni(2)WO(9) (Ln=La, Pr, Nd) have been synthesized and characterised by a combination of X-ray and neutron diffraction, electron microscopy and magnetometry. Each composition adopts a perovskite-like structure with a similar to 5.50, b similar to 5.56, c similar to 7.78 angstrom beta similar to 90.1 degrees in space group P2(1)/n. Of the two crystallographically distinct six-coordinate sites, one is occupied entirely (Ln=Pr) or predominantly (Ln=La, Nd) by Ni2+ and the other by Ni2+ and W6+ in a ratio of approximately 1:2. None of the compounds shows long-range magnetic order at 5 K. The magnetometry data show that the magnetic moments of the Ni2+ cations form a spin glass below 30 K in each case. The Pr3+ moments in CaPr2Ni2WO9 also freeze but the Nd3+ moments in CaNd2Ni2WO9 do not. This behaviour is contrasted with that observed in other (A,A')B2B'O-9 perovskites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000402581200030	Publication Date	2017-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	5	Open Access	OpenAccess
	Notes	; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and Oxford University for a graduate scholarship. We are grateful to Ivan da Silva who provided experimental assistance at ISIS and to Maria Batuk for help with the STEM-EDX analysis. ;			Approved	Most recent IF: 2.299
	Call Number	UA @ lucian @ c:irua:144179			Serial	4664
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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
Permanent link to this record



	Author	Kamaraj, B.; Purohit, R.
	Title	Mutational Analysis on Membrane Associated Transporter Protein (MATP) and Their Structural Consequences in Oculocutaeous Albinism Type 4 (OCA4)A Molecular Dynamics Approach			Type	A1 Journal article
	Year	2016	Publication	Journal of cellular biochemistry	Abbreviated Journal	J Cell Biochem
	Volume	117	Issue	11	Pages	2608-2619
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000383626800017	Publication Date	2016-03-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0730-2312	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.085	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 3.085
	Call Number	UA @ lucian @ c:irua:144634			Serial	4671
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	Author	Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A.
	Title	Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	2145-2157
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000402122100006	Publication Date	2017-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.226	Times cited	42	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.226
	Call Number	UA @ lucian @ c:irua:143261			Serial	4672
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	Author	Wang, L.; Hu, Z.-Y.; Yang, X.-Y.; Zhang, B.-B.; Geng, W.; Van Tendeloo, G.; Su, B.-L.
	Title	Polydopamine nanocoated whole-cell asymmetric biocatalysts			Type	A1 Journal article
	Year	2017	Publication	Chemical communications	Abbreviated Journal	Chem Commun
	Volume	53	Issue	49	Pages	6617-6620
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Our whole-cell biocatalyst with a polydopamine nanocoating shows high catalytic activity (5 times better productivity than the native cell) and reusability (84% of the initial yield after 5 batches, 8 times higher than the native cell) in asymmetric reduction. It also integrates with titania, silica, and magnetic nanoparticles for multi-functionalization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000403572100018	Publication Date	2017-05-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345; 1364-548x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.319	Times cited	15	Open Access	OpenAccess
	Notes	; This work was supported by PCSIRT (IRT_15R52), NSFC (U1663225, U1662134, 51472190, 51611530672, 51503166), ISTCP (2015DFE52870), HPNSF (2016CFA033), CNPC (PPC2016007) and the China Scholarship Council (CSC). We thank Prof. Damien Hermand (URPhyM in UNamur) for help with cell culture, Ms Noelle Ninane (Narilis in UNamur) for help with CLSM characterization and Ms Siming Wu (WHUT) for help with magnetic property characterization. ;			Approved	Most recent IF: 6.319
	Call Number	UA @ lucian @ c:irua:144185			Serial	4681
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	Author	Gholampour, N.; Chaemchuen, S.; Hu, Z.-Y.; Mousavi, B.; Van Tendeloo, G.; Verpoort, F.
	Title	Simultaneous creation of metal nanoparticles in metal organic frameworks via spray drying technique			Type	A1 Journal article
	Year	2017	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	322	Issue		Pages	702-709
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In-situ fabrication of palladium(0) nanoparticles inside zeolitic imidazolate frameworks (ZIF-8) has been established via one-step facile spray-dry technique. Crystal structures and morphologies of the Pd@ZIF-8 samples are investigated by powder XRD, TEM, SAED, STEM, and EDX techniques. High angle annular dark field scanning transmission electron microscopy (HAAD-STEM) and 3D tomographic analysis confirm the presence of palladium nanoparticles inside the ZIF-8 structure. The porosity, surface area and N-2 physisorption properties are evaluated for Pd@ZIF-8 with various palladium contents. Furthermore, Pd@ZIF-8 samples are effectively applied as heterogeneous catalysts in alkenes hydrogenation. This straightforward method is able to speed up the synthesis of encapsulation of metal nanoparticles in metal organic frameworks. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000401594200069	Publication Date	2017-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 0300-9467	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	14	Open Access	OpenAccess
	Notes	; The authors would like to express their deep accolade to “State Key Laboratory of Advanced Technology for Materials Synthesis and Processing” for financial support. S.C. appreciates of the National Natural Science Foundation of China (303-41150231), the Fundamental Research Funds for the Central Universities (WUT: 2016IVA092) and the Research Fund for the Doctoral Program of Higher Education of China (471-40120222). N.G. thanks the Chinese Scholarship Council (CSC) for her Ph.D. study grant 2013GXZ985. Z.-Y. H and G. V.T. acknowledge the support from the EC Framework 7 program ESTEEM2 (Reference 312483). ;			Approved	Most recent IF: 6.216
	Call Number	UA @ lucian @ c:irua:144152			Serial	4686
Permanent link to this record



	Author	Lander, L.; Rousse, G.; Batuk, D.; Colin, C.V.; Dalla Corte, D.A.; Tarascon, J.-M.
	Title	Synthesis, structure, and electrochemical properties of k-based sulfates K₂M₂(SO₄)₃) with M = Fe and Cu			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	4	Pages	2013-2021
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Stabilizing new host structures through potassium extraction from K-based polyanionic materials has been proven to be an interesting approach to develop new Li+/Na+ insertion materials. Pursuing the same trend, we here report the feasibility of preparing langbeinite “Fe-2(SO4)(3)” via electrochemical and chemical oxidation of K2Fe2(SO4)(3). Additionally, we succeeded in stabilizing a new K2Cu2(SO4)(3) phase via a solid-state synthesis approach. This novel compound crystallizes in a complex orthorhombic structure that differs from that of langbeinite as deduced from synchrotron X-ray and neutron powder diffraction. Electrochemically, the performance of this new phase is limited, which we explain in terms of sluggish diffusion kinetics. We further show that K2Cu2(SO4)(3) decomposes into K2Cu3O(SO4)(3) on heating, and we report for the first time the synthesis of fedotovite K2Cu3O(SO4)(3). Finally, the fundamental attractiveness of these S = 1/2 systems for physicists is examined by neutron magnetic diffraction, which reveals the absence of a long-range ordering of Cu2+ magnetic moments down to 1.5 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000394736600027	Publication Date	2017-01-27
	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	13	Open Access	Not_Open_Access
	Notes	; We thank Matthieu Courty for performing TGA/DSC measurements. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the U.S. Department of Energy under Contract DE-AC02-06CH11357 and is acknowledged. The French CRG D1B is acknowledged for allocating neutron beamtime. L.L. thanks the ANR “Hipolite” for the Ph.D. funding. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:142531			Serial	4692
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	Author	Ben Dkhil, S.; Pfannmöller, M.; Ata, I.; Duche, D.; Gaceur, M.; Koganezawa, T.; Yoshimoto, N.; Simon, J.-J.; Escoubas, L.; Videlot-Ackermann, C.; Margeat, O.; Bals, S.; Bauerle, P.; Ackermann, J.
	Title	Time evolution studies of dithieno[3,2-b:2 ',3 '-d] pyrrole-based A-D-A oligothiophene bulk heterojunctions during solvent vapor annealing towards optimization of photocurrent generation			Type	A1 Journal article
	Year	2017	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	5	Issue	5	Pages	1005-1013
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Solvent vapor annealing (SVA) is one of the main techniques to improve the morphology of bulk heterojunction solar cells using oligomeric donors. In this report, we study time evolution of nanoscale morphological changes in bulk heterojunctions based on a well-studied dithienopyrrole-based A-D-A oligothiophene (dithieno[3,2-b: 2',3'-d] pyrrole named here 1) blended with [6,6]-phenyl-C-71-butyric acid methyl ester (PC71BM) to increase photocurrent density by combining scanning transmission electron microscopy and low-energy-loss spectroscopy. Our results show that SVA transforms the morphology of 1 : PC71BM blends by a three-stage mechanism: highly intermixed phases evolve into nanostructured bilayers that correspond to an optimal blend morphology. Additional SVA leads to completely phaseseparated micrometer-sized domains. Optical spacers were used to increase light absorption inside optimized 1 : PC71BM blends leading to solar cells of 7.74% efficiency but a moderate photocurrent density of 12.3 mA cm (-2). Quantum efficiency analyses reveal that photocurrent density is mainly limited by losses inside the donor phase. Indeed, optimized 1 : PC71BM blends consist of large donor-enriched domains not optimal for exciton to photocurrent conversion. Shorter SVA times lead to smaller domains; however they are embedded in large mixed phases suggesting that introduction of stronger molecular packing may help us to better balance phase separation and domain size enabling more efficient bulk heterojunction solar cells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000394430800018	Publication Date	2016-11-30
	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	19	Open Access	Not_Open_Access
	Notes	; We acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant number: F1110019V/201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant number: 287594). The synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (Proposal No. 2016A1568). We further acknowledge financial support via ERC Starting Grant Colouratoms (335078). ;			Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:142602UA @ admin @ c:irua:142602			Serial	4695
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	Author	Wee, L.H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Zhang, K.; Marleny Rodriguez-Albelo, L.; Masala, A.; Bordiga, S.; Jiang, J.; Navarro, J.A.R.; Kirschhock, C.E.A.; Martens, J.A.
	Title	1D-2D-3D Transformation Synthesis of Hierarchical Metal-Organic Framework Adsorbent for Multicomponent Alkane Separation			Type	A1 Journal article
	Year	2017	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	139	Issue	139	Pages	819-828
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A new hierarchical MOF consisting of Cu(II) centers connected by benzene-tricarboxylates (BTC) is prepared by thermoinduced solid transformation of a dense CuBTC precursor phase. The mechanism of the material formation has been thoroughly elucidated and revealed a transformation of a ribbon-like 1D building unit into 2D layers and finally a 3D network. The new phase contains excess copper, charge compensated by systematic hydroxyl groups, which leads to an open microporous framework with tunable permanent mesoporosity. The new phase is particularly attractive for molecular separation. Energy consumption of adsorptive separation processes can be lowered by using adsorbents that discriminate molecules based on adsorption entropy rather than enthalpy differences. In separation of a 11-component mixture of C-1-C-6 alkanes, the hierarchical phase outperforms the structurally related microporous HKUST-1 as well as silicate-based hierarchical materials. Grand canonical Monte Carlo (GCMC) simulation provides microscopic insight into the structural host-guest interaction, confirming low adsorption enthalpies and significant entropic contributions to the molecular separation. The unique three-dimensional hierarchical structure as well as the systematic presence of Cu(II) unsaturated coordination sites cause this exceptional behavior.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000392459300041	Publication Date	2016-12-15
	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	33	Open Access	Not_Open_Access
	Notes	; L.H.W. and S.T. thank Research Foundation Flanders (FWO) for a postdoctoral research fellowship under contract numbers 12M1415N and G004613N, respectively. J.J. is grateful to the National University of Singapore for financial supports (R261-508-001-646/733 and R-279-000-474-112). J.A.R.N. acknowledges generous funding from Spanish Ministry of Economy (CTQ2014-53486-R) and FEDER and Marie Curie IIF-625939 (L.M.R.A) funding from European Union. J.A.M. gratefully acknowledges financial support from Flemish Government (Long-term structural funding Methusalem). Collaboration among universities was supported by the Belgian Government (IAP-PAI network). We thank E. Gobechiya for XRD measurements. We would like to acknowledge Matthias Thommes for the discussion on the interpretation of N<INF>2</INF> physisorption isotherms. ;			Approved	Most recent IF: 13.858
	Call Number	UA @ lucian @ c:irua:141513 c:irua:141513 c:irua:141513 c:irua:141513			Serial	4492
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	Author	Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
	Title	Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	29	Pages	15687-15695
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000406726200022	Publication Date	2017-06-27
	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	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ lucian @ c:irua:145195			Serial	4715
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	Author	Vets, C.; Neyts, E.C.
	Title	Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	28	Pages	15430-15436
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000406355700050	Publication Date	2017-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ lucian @ c:irua:145206			Serial	4725
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	Author	Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B.
	Title	A first principles study of p-type defects in LaCrO₃			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	34	Pages	22870-22876
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000408671600026	Publication Date	2017-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	16	Open Access	OpenAccess
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:145621			Serial	4735
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	Author	Tang, Y.; Sena, R.P.; Aydeev, M.; Battle, P.D.; Cadogan, J.M.; Hadermann, J.; Hunter, E.C.
	Title	Magnetic properties of the 6H perovskite Ba₃Fe₂TeO₉			Type	A1 Journal article
	Year	2017	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	253	Issue		Pages	347-354
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A polycrystalline sample of Ba3Fe2TeO9 having the 6H perovskite structure has been prepared in a solid-state reaction and studied by a combination of electron microscopy, Mossbauer spectroscopy, magnetometry, X-ray diffraction and neutron diffraction. Partial ordering of Fe3+ and Te6+ cations occurs over the six-coordinate sites; the corner-sharing octahedra are predominantly occupied by the former and the face-sharing octahedra by a 1:1 mixture of the two. On cooling through the temperature range 18 < T/K < 295 an increasing number of spins join an antiferromagnetic backbone running through the structure while the remainder show complex relaxation effects. At 3 K an antiferromagnetic phase and a spin glass coexist.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000406572600047	Publication Date	2017-06-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	6	Open Access	OpenAccess
	Notes	; We thank EPSRC for financial support through grant EP/M018954/1. ;			Approved	Most recent IF: 2.299
	Call Number	UA @ lucian @ c:irua:145692			Serial	4743
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	Author	Weber, D.; Huber, M.; Gorelik, T.E.; Abakumov, A.M.; Becker, N.; Niehaus, O.; Schwickert, C.; Culver, S.P.; Boysen, H.; Senyshyn, A.; Poettgen, R.; Dronskowski, R.; Ressler, T.; Kolb, U.; Lerch, M.
	Title	Molybdenum oxide nitrides of the Mo₂(O,N,\square)₅ type : on the way to Mo₂O₅			Type	A1 Journal article
	Year	2017	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	56	Issue	15	Pages	8782-8792
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Blue-colored molybdenum oxide nitrides of the Mo-2(O,N,square)(5) type were synthesized by direct nitridation of commercially available molybdenum trioxide with a mixture of gaseous ammonia and oxygen. Chemical composition, crystal structure, and stability of the obtained and hitherto unknown compounds are studied extensively. The average oxidation state of +5 for molybdenum is proven by Mo K near-edge X-ray absorption spectroscopy; the magnetic behavior is in agreement with compounds exhibiting (MoO6)-O-v units. The new materials are stable up to similar to 773 K in an inert gas atmosphere. At higher temperatures, decomposition is observed. X-ray and neutron powder diffraction, electron diffraction, and high-resolution transmission electron microscopy reveal the structure to be related to VNb9O24.9-type phases, however, with severe disorder hampering full structure determination. Still, the results demonstrate the possibility of a future synthesis of the potential binary oxide Mo2O5. On the basis of these findings, a tentative suggestion on the crystal structure of the potential compound Mo2O5, backed by electronic-structure and phonon calculations from first principles, is given.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000407405500026	Publication Date	2017-07-17
	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	3	Open Access	Not_Open_Access
	Notes	; Financial support from the Deutsche Forschungsgemeinschaft (SPP 1415, LE 781/ 11-1, DR 342/22-2) is gratefully acknowledged. The authors are grateful to J. Barthel, Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons Julich, Germany, for STEM image simulations. This work was further supported by Diamond Light Source (beamtime awards EE13560) within beamtime proposal SP13560. The Hamburg Synchrotron Radiation Laboratory, HASYLAB, and the FRM II, Garching, are acknowledged for providing beamtime. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ lucian @ c:irua:145727			Serial	4744
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