|
Records |
Links |
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Zhong, R.; Peng, L.; de Clippel, F.; Gommes, C.; Goderis, B.; Ke, X.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F. |
|
|
Title |
An eco-friendly soft template synthesis of mesostructured silica-carbon nanocomposites for acid catalysis |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
|
|
Volume |
7 |
Issue |
7 |
Pages |
3047-3058 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The synthesis of ordered mesoporous silica-carbon composites was explored by employing TEOS and sucrose as the silica and carbon precursor respectively, and the triblock copolymer F127 as a structure-directing agent via an evaporation-induced self-assembly (EISA) process. It is demonstrated that the synthesis procedures allow for control of the textural properties and final composition of these silica-carbon nanocomposites via adjustment of the effective SiO2/C weight ratio. Characterization by SAXS, N-2 physisorption, HRTEM, TGA, and C-13 and Si-29 solid-state MAS NMR show a 2D hexagonal mesostructure with uniform large pore size ranging from 5.2 to 7.6nm, comprising of separate carbon phases in a continuous silica phase. Ordered mesoporous silica and non-ordered porous carbon can be obtained by combustion of the pyrolyzed nanocomposites in air or etching with HF solution, respectively. Sulfonic acid groups can be readily introduced to such kind of silica-carbon nanocomposites by a standard sulfonation procedure with concentrated sulfuric acid. Excellent acid-catalytic activities and selectivities for the dimerization of styrene to produce 1,3-diphenyl-1-butene and dimerization of -methylstyrene to unsaturated dimers were demonstrated with the sulfonated materials. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000361189400037 |
Publication Date |
2015-09-03 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1867-3880; 1867-3899 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.803 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.803; 2015 IF: 4.556 |
|
|
Call Number |
UA @ lucian @ c:irua:127836 |
Serial |
4138 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Çakir, D.; Peeters, F.M. |
|
|
Title |
Fluorographane : a promising material for bipolar doping of MoS2 |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
17 |
Issue |
17 |
Pages |
27636-27641 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000363193800043 |
Publication Date |
2015-09-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
|
|
Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
|
Permanent link to this record |
|
|
|
|
Author |
Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
|
|
Title |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
141-148 |
|
|
Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000368755500014 |
Publication Date |
2015-11-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
31 |
Open Access |
Not_Open_Access |
|
|
Notes |
; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; |
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
UA @ lucian @ c:irua:131589 |
Serial |
4184 |
|
Permanent link to this record |
|
|
|
|
Author |
Li, M.R.; Retuerto, M.; Deng, Z.; Stephens, P.W.; Croft, M.; Huang, Q.; Wu, H.; Deng, X.; Kotliar, G.; Sánchez-Benítez, J.; Hadermann, J.; Walker, D.; Greenblatt, M.; |
|
|
Title |
Giant magnetoresistance in the half-metallic double-perovskite ferrimagnet Mn2FeReO6 |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
|
|
Volume |
54 |
Issue |
54 |
Pages |
12069-12073 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The first transition-metal-only double perovskite compound, Mn2+ Fe-2(3+) Re5+ O-6, with 17 unpaired d electrons displays ferrimagnetic ordering up to 520K and a giant positive magnetoresistance of up to 220% at 5K and 8 T. These properties result from the ferrimagnetically coupled Fe and Re sublattice and are affected by a two-to-one magnetic-structure transition of the Mn sublattice when a magnetic field is applied. Theoretical calculations indicate that the half-metallic state can be mainly attributed to the spin polarization of the Fe and Re sites. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000363396000031 |
Publication Date |
2015-08-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
11.994 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 11.994; 2015 IF: 11.261 |
|
|
Call Number |
UA @ lucian @ c:irua:129457 |
Serial |
4186 |
|
Permanent link to this record |
|
|
|
|
Author |
Neubert, S.; Mitoraj, D.; Shevlin, S.A.; Pulisova, P.; Heimann, M.; Du, Y.; Goh, G.K.L.; Pacia, M.; Kruczała, K.; Turner, S.; Macyk, W.; Guo, Z.X.; Hocking, R.K.; Beranek, R.; |
|
|
Title |
Highly efficient rutile TiO2 photocatalysts with single Cu(II) and Fe(III) surface catalytic sites |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
|
|
Volume |
4 |
Issue |
4 |
Pages |
3127-3138 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Highly active photocatalysts were obtained by impregnation of nanocrystalline rutile TiO2 powders with small amounts of Cu(II) and Fe(III) ions, resulting in the enhancement of initial rates of photocatalytic degradation of 4-chlorophenol in water by factors of 7 and 4, compared to pristine rutile, respectively. Detailed structural analysis by EPR and X-ray absorption spectroscopy (EXAFS) revealed that Cu(II) and Fe(III) are present as single species on the rutile surface. The mechanism of the photoactivity enhancement was elucidated by a combination of DFT calculations and detailed experimental mechanistic studies including photoluminescence measurements, photocatalytic experiments using scavengers, OH radical detection, and photopotential transient measurements. The results demonstrate that the single Cu(II) and Fe(III) ions act as effective cocatalytic sites, enhancing the charge separation, catalyzing “dark” redox reactions at the interface, thus improving the normally very low quantum yields of UV light-activated TiO2 photocatalysts. The exact mechanism of the photoactivity enhancement differs depending on the nature of the cocatalyst. Cu(II)-decorated samples exhibit fast transfer of photogenerated electrons to Cu(II/I) sites, followed by enhanced catalysis of dioxygen reduction, resulting in improved charge separation and higher photocatalytic degradation rates. At Fe(III)-modified rutile the rate of dioxygen reduction is not improved and the photocatalytic enhancement is attributed to higher production of highly oxidizing hydroxyl radicals produced by alternative oxygen reduction pathways opened by the presence of catalytic Fe(III/II) sites. Importantly, it was demonstrated that excessive heat treatment (at 450 degrees C) of photocatalysts leads to loss of activity due to migration of Cu(II) and Fe(III) ions from TiO2 surface to the bulk, accompanied by formation of oxygen vacancies. The demonstrated variety of mechanisms of photoactivity enhancement at single site catalyst-modified photocatalysts holds promise for developing further tailored photocatalysts for various applications. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000371077300040 |
Publication Date |
2015-12-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.867 |
Times cited |
44 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.867 |
|
|
Call Number |
UA @ lucian @ c:irua:132322 |
Serial |
4191 |
|
Permanent link to this record |
|
|
|
|
Author |
Roesler, C.; Aijaz, A.; Turner, S.; Filippousi, M.; Shahabi, A.; Xia, W.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. |
|
|
Title |
Hollow Zn/Co Zeolitic Imidazolate Framework (ZIF) and Yolk-Shell Metal@Zn/Co ZIF nanostructures |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
|
|
Volume |
22 |
Issue |
22 |
Pages |
3304-3311 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Metal-organic frameworks (MOFs) feature a great possibility for a broad spectrum of applications. Hollow MOF structures with tunable porosity and multifunctionality at the nanoscale with beneficial properties are desired as hosts for catalytically active species. Herein, we demonstrate the formation of well-defined hollow Zn/Co-based zeolitic imidazolate frameworks (ZIFs) by use of epitaxial growth of Zn-MOF (ZIF-8) on preformed Co-MOF (ZIF-67) nanocrystals that involve in situ self-sacrifice/excavation of the Co-MOF. Moreover, any type of metal nanoparticles can be accommodated in Zn/Co-ZIF shells to generate yolk-shell metal@ZIF structures. Transmission electron microscopy and tomography studies revealed the inclusion of these nanoparticles within hollow Zn/Co-ZIF with dominance of the Zn-MOF as shell. Our findings lead to a generalization of such hollow systems that are working effectively to other types of ZIFs. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000371419200001 |
Publication Date |
2016-01-29 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0947-6539 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.317 |
Times cited |
43 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 5.317 |
|
|
Call Number |
UA @ lucian @ c:irua:132347 |
Serial |
4192 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
|
|
Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000363193800055 |
Publication Date |
2015-09-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
83 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
|
|
Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
|
Permanent link to this record |
|
|
|
|
Author |
Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; |
|
|
Title |
Multilayer MoS2 growth by metal and metal oxide sulfurization |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
|
|
Volume |
4 |
Issue |
4 |
Pages |
1295-1304 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000370723300020 |
Publication Date |
2016-01-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.256 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 5.256 |
|
|
Call Number |
UA @ lucian @ c:irua:132327 |
Serial |
4211 |
|
Permanent link to this record |
|
|
|
|
Author |
Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. |
|
|
Title |
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
3144-3150 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000369506000095 |
Publication Date |
2015-12-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
UA @ lucian @ c:irua:132313 |
Serial |
4214 |
|
Permanent link to this record |
|
|
|
|
Author |
Sun, Z.; Madej, E.; Wiktor; Sinev, I.; Fischer, R.A.; Van Tendeloo, G.; Muhler, M.; Schuhmann, W.; Ventosa, E. |
|
|
Title |
One-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene for lithium-ion batteries |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
|
|
Volume |
21 |
Issue |
21 |
Pages |
16154-16161 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Nanostructure engineering has been demonstrated to improve the electrochemical performance of iron oxide based electrodes in Li-ion batteries (LIBs). However, the synthesis of advanced functional materials often requires multiple steps. Herein, we present a facile one-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene through high-pressure pyrolysis of ferrocene in the presence of pristine graphene. The ferrocene precursor supplies both iron and carbon to form the carbon-coated iron oxide, while the graphene acts as a high-surface-area anchor to achieve small metal oxide nanoparticles. When evaluated as a negative-electrode material for LIBs, our composite showed improved electrochemical performance compared to commercial iron oxide nanopowders, especially at fast charge/discharge rates. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000363890700036 |
Publication Date |
2015-09-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0947-6539 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.317 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 5.317; 2015 IF: 5.731 |
|
|
Call Number |
UA @ lucian @ c:irua:129510 |
Serial |
4218 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
|
Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000394426400027 |
Publication Date |
2016-12-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
19 |
Open Access |
OpenAccess |
|
|
Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C. |
|
|
Title |
The role of ions in plasma catalytic carbon nanotube growth : a review |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Frontiers of Chemical Science and Engineering |
Abbreviated Journal |
Front Chem Sci Eng |
|
|
Volume |
9 |
Issue |
9 |
Pages |
154-162 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000360319600003 |
Publication Date |
2015-06-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2095-0179 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.712 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.712; 2015 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:127815 |
Serial |
4239 |
|
Permanent link to this record |
|
|
|
|
Author |
Ali, S.; Myasnichenko, V.S.; Neyts, E.C. |
|
|
Title |
Size-dependent strain and surface energies of gold nanoclusters |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
792-800 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000369480600017 |
Publication Date |
2015-11-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
37 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
UA @ lucian @ c:irua:131626 |
Serial |
4243 |
|
Permanent link to this record |
|
|
|
|
Author |
Bretos, I.; Schneller, T.; Falter, M.; Baecker, M.; Hollmann, E.; Woerdenweber, R.; Molina-Luna, L.; Van Tendeloo, G.; Eibl, O. |
|
|
Title |
Solution-derived YBa2Cu3O7-\delta (YBCO) superconducting films with BaZrO3 (BZO) nanodots based on reverse micelle stabilized nanoparticles |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
|
|
Volume |
3 |
Issue |
3 |
Pages |
3971-3979 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000352870400018 |
Publication Date |
2015-03-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.256 |
Times cited |
19 |
Open Access |
|
|
|
Notes |
This work was supported by the German Federal Ministry of Economics and Technology (BMWi) contract no. 0327433A (project ELSA). L. Molina-Luna and G. Van Tendeloo acknowledge funding from the European Research Council (ERC grant no. 24691-COUNTATOMS). The authors gratefully acknowledge J. Dornseiffer for the support with preparation of the microemulsions for the BZO nanoparticles; G. Wasse for the SEM images; and T. Po¨ssinger for the preparation of the artwork. Eurotape |
Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
|
|
Call Number |
UA @ lucian @ c:irua:132575 |
Serial |
4245 |
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M. |
|
|
Title |
Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
|
|
Volume |
3 |
Issue |
3 |
Pages |
19754-19764 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000362041300018 |
Publication Date |
2015-08-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.867 |
Times cited |
11 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.867; 2015 IF: 7.443 |
|
|
Call Number |
UA @ lucian @ c:irua:132566 |
Serial |
4253 |
|
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 |
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 N3-/O2- 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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
van der Stam, W.; Gradmann, S.; Altantzis, T.; Ke, X.; Baldus, M.; Bals, S.; de Mello Donega, C. |
|
|
Title |
Shape Control of Colloidal Cu2-x S Polyhedral Nanocrystals by Tuning the Nucleation Rates |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
28 |
Issue |
28 |
Pages |
6705-6715 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Synthesis protocols for colloidal nanocrystals (NCs) with narrow size and shape distributions are of particular interest for the successful implementation of these nanocrystals into devices. Moreover, the preparation of NCs with well-defined crystal phases is of key importance. In this work, we show that Sn(IV)-thiolate complexes formed in situ strongly influence the nucleation and growth rates of colloidal Cu2-x S polyhedral NCs, thereby dictating their final size, shape, and crystal structure. This allowed us to successfully synthesize hexagonal bifrustums and hexagonal bipyramid NCs with low-chalcocite crystal structure, and hexagonal nanoplatelets with various thicknesses and aspect ratios with the djurleite crystal structure, by solely varying the concentration of Sn(IV)-additives (namely, SnBr4) in the reaction medium. Solution and solid-state 119Sn NMR measurements show that SnBr4 is converted in situ to Sn(IV)-thiolate complexes, which increase the Cu2-x S nucleation barrier without affecting the precursor conversion rates. This influences both the nucleation and growth rates in a concentration-dependent fashion and leads to a better separation between nucleation and growth. Our approach of tuning the nucleation and growth rates with in situ-generated Sn-thiolate complexes might have a more general impact due to the availability of various metal-thiolate complexes, possibly resulting in polyhedral NCs of a wide variety of metal-sulfide compositions. |
|
|
Address |
Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University , P.O. Box 80000, 3508 TA Utrecht, The Netherlands |
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
English |
Wos |
000384399000037 |
Publication Date |
2016-09-02 |
|
|
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 |
27 |
Open Access |
OpenAccess |
|
|
Notes |
W.v.d.S. and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under grant number ECHO.712.012.001. M.B. also gratefully acknowledges NWO for funding the NMR infrastructure (Middle Groot program, grant number 700.58.102). S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466 |
|
|
Call Number |
EMAT @ emat @ c:irua:135928 |
Serial |
4285 |
|
Permanent link to this record |
|
|
|
|
Author |
Perez, A.J.; Batuk, D.; Saubanère, M.; Rousse, G.; Foix, D.; Mc Calla, E.; J. Berg, E.; Dugas, R.; van den Bos, K. H. W.; Doublet, M.-L.; Gonbeau, D.; Abakumov, A.M.; Van Tendeloo, G.; Tarascon, J.-M. |
|
|
Title |
Strong oxygen participation in the redox governing the structural and electrochemical properties of Na-rich layered oxide Na2IrO3 |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
28 |
Issue |
28 |
Pages |
8278-8288 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The recent revival of the Na-ion battery concept has prompted intense activities in the search for new Na-based layered oxide positive electrodes. The largest capacity to date was obtained for a Na-deficient layered oxide that relies on cationic redox processes only. To go beyond this limit, we decided to chemically manipulate these Na-based layered compounds in a way to trigger the participation of the anionic network. We herein report the electrochemical properties of a Na-rich phase Na2IrO3, which can reversibly cycle 1.5 Na+ per formula unit while not suffering from oxygen release nor cationic migrations. Such large capacities, as deduced by complementary XPS, X-ray/neutron diffraction and transmission electron microscopy measurements, arise from cumulative cationic and anionic redox processes occurring simultaneously at potentials as low as 3.0 V. The inability to remove more than 1.5 Na+ is rooted in the formation of an O1-type phase having highly stabilized Na sites as confirmed by DFT calculations, which could rationalize as well the competing metal/oxygen redox processes in Na2IrO3. This work will help to define the most fertile directions in the search for novel high energy Na-rich materials based on more sustainable elements than Ir. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000388914500021 |
Publication Date |
2016-10-17 |
|
|
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 |
45 |
Open Access |
|
|
|
Notes |
The authors thank Montse Casas-Cabanas and Marine Reynaud for discussions about the FAULTS program, Sandra Van Aert for her great help in guiding us towards the use of the statistical parameter estimation method for establishing the O-O histogram, and Thomas Hansen and Vladimir Pomjakushin for their precious help in neutron diffraction experiments. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland, and at Institut Laue Langevin, Grenoble, France. 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 No. DE-AC02-06CH11357 and is greatly acknowledged. |
Approved |
Most recent IF: 9.466 |
|
|
Call Number |
EMAT @ emat @ c:irua:135994 |
Serial |
4287 |
|
Permanent link to this record |
|
|
|
|
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 |
|
Permanent link to this record |