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| Author | Smeulders, G.; van Oers, C.; Van Havenbergh, K.; Houthoofd, K.; Mertens, M.; Martens, J.A.; Bals, S.; Maes, B.U.W.; Meynen, V.; Cool, P. | ||||
| Title | Smart heating profiles for the synthesis of benzene bridged periodic mesoporous organosilicas | Type | A1 Journal article | ||
| Year | 2011 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 175 | Issue | Pages | 585-591 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY) | ||||
| Abstract | In this study the effects of the heating rate and heating time on the formation of crystal-like benzene bridged periodic mesoporous organosilicas (PMOs) are investigated. The time needed to heat up an autoclave during the hydrothermal treatment has shown to be crucial in the synthesis of PMOs, while the total duration of heating gave rise to only minor differences. By choosing a smart heating profile, superior PMO materials can be obtained in a short time. Different heating profiles in a range from one minute to one hour are adopted by microwave equipment and compared with conventional heating methods. The heating rate has a large influence on the porosity characteristics and the uniformity of the obtained particles. Moreover, two new alternative synthetic strategies to adopt the smart heating profile are presented, in order to give some possible solutions for the expensive microwave equipment. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lausanne | Editor | ||
| Language | Wos | 000297875900069 | Publication Date | 2011-10-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited  |
7 | Open Access | |
| Notes | Fwo; Goa-Bof | Approved | Most recent IF: 6.216; 2011 IF: 3.461 | ||
| Call Number | UA @ lucian @ c:irua:93630 | Serial | 3044 | ||
| Permanent link to this record | |||||
| Author | Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. | ||||
| Title | Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential | Type | A1 Journal article | ||
| Year | 2015 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 142 | Issue | 142 | Pages | 024902 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000348129700053 | Publication Date | 2015-01-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited |
7 | Open Access | |
| Notes | ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; | Approved | Most recent IF: 2.965; 2015 IF: 2.952 | ||
| Call Number | c:irua:123832 | Serial | 3267 | ||
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| Author | Veldeman, E.; Van 't dack, L.; Gijbels, R.; Pentcheva, E. | ||||
| Title | Sulfur species and associated trace elements in south-west Bulgarian thermal waters | Type | A1 Journal article | ||
| Year | 1991 | Publication | Applied geochemistry | Abbreviated Journal | Appl Geochem |
| Volume | 6 | Issue | Pages | 49-62 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | A1991EU47000004 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0883-2927 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.268 | Times cited |
7 | Open Access | |
| Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:706 | Serial | 3348 | ||
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| Author | Korneychik, O.E.; Batuk, M.; Abakumov, A.M.; Hadermann, J.; Rozova, M.G.; Sheptyakov, D.V.; Pokholok, K.V.; Filimonov, D.S.; Antipov, E.V. | ||||
| Title | Pb2.85Ba2.15Fe4SnO13 : a new member of the AnBnO3n-2 anion-deficient perovskite-based homologous series | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 184 | Issue | 12 | Pages | 3150-3157 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Pb2.85Ba2.15Fe4SnO13, a new n=5 member of the anion-deficient perovskite based AnBnO3n−2 (A=Pb, Ba, B=Fe, Sn) homologous series, was synthesized by the solid state method. The crystal structure of Pb2.85Ba2.15Fe4SnO13 was investigated using a combination of neutron powder diffraction, electron diffraction, high angle annular dark field scanning transmission electron microscopy and Mössbauer spectroscopy. It crystallizes in the Ammm space group with unit cell parameters a=5.7990(1) Å, b=4.04293(7) Å and c=26.9561(5) Å. The Pb2.85Ba2.15Fe4SnO13 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110](1̄01)p crystallographic shear (CS) planes. The corner-sharing FeO6 octahedra at the CS planes are transformed into edge-sharing FeO5 distorted tetragonal pyramids. The octahedral positions in the perovskite blocks between the CS planes are jointly taken up by Fe and Sn, with a preference of Sn towards the position at the center of the perovskite block. The chains of FeO5 pyramids and (Fe,Sn)O6 octahedra of the perovskite blocks delimit six-sided tunnels at the CS planes occupied by double chains of Pb atoms. The compound is antiferromagnetically ordered below TN=368±15 K. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000297662500003 | Publication Date | 2011-09-30 | |
| 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 |
7 | Open Access | |
| Notes | Approved | Most recent IF: 2.299; 2011 IF: 2.159 | |||
| Call Number | UA @ lucian @ c:irua:94013 | Serial | 3550 | ||
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| Author | Mlinar, V.; Peeters, F.M. | ||||
| Title | A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
| Volume | 17 | Issue | 35 | Pages | 3687-3695 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000249080100013 | Publication Date | 2007-07-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited |
7 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:66124 | Serial | 3653 | ||
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| Author | Zeng, Y.I.; Menghini, M.; Li, D.Y.; Lin, S.S.; Ye, Z.Z.; Hadermann, J.; Moorkens, T.; Seo, J.W.; Locquet, J.-P.; van Haesendonck, C. | ||||
| Title | Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts | Type | A1 Journal article | ||
| Year | 2011 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 13 | Issue | 15 | Pages | 6931-6935 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Relying on combined electron-beam lithography and lift-off methods Au/Ti bilayer electrical contacts were attached to individual ZnO nanowires (NWs) that were grown by a vapor phase deposition method. Reliable Schottky-type as well as ohmic contacts were obtained depending on whether or not an ion milling process was used. The response of the ZnO NWs to ultraviolet light was found to be sensitive to the type of contacts. The intrinsic electronic properties of the ZnO NWs were studied in a field-effect transistor configuration. The transfer characteristics, including gate threshold voltage, hysteresis and operational mode, were demonstrated to unexpectedly respond to visible light. The origin of this effect could be accounted for by the presence of point defects in the ZnO NWs. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000288951000019 | Publication Date | 2011-03-14 | |
| 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 |
7 | Open Access | |
| Notes | Approved | Most recent IF: 4.123; 2011 IF: 3.573 | |||
| Call Number | UA @ lucian @ c:irua:89378 | Serial | 3807 | ||
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| Author | Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. | ||||
| Title | Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 | Type | A1 Journal article | ||
| Year | 2004 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 121 | Issue | Pages | 321 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000222112100035 | Publication Date | 2004-06-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited |
7 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2004 IF: 3.105 | |||
| Call Number | UA @ lucian @ c:irua:47380 | Serial | 3830 | ||
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| Author | Çakir, D.; Peeters, F.M. | ||||
| Title | Fluorographane : a promising material for bipolar doping of MoS2 | Type | A1 Journal article | ||
| Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 17 | Issue | 17 | Pages | 27636-27641 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000363193800043 | Publication Date | 2015-09-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited |
7 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:129477 | Serial | 4182 | ||
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| Author | 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. | ||||
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| 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 | Morozov, V.A.; Batuk, D.; Batuk, M.; Basovich, O.M.; Khaikina, E.G.; Deyneko, D.V.; Lazoryak, B.I.; Leonidov, I.I.; Abakumov, A.M.; Hadermann, J. | ||||
| Title | Luminescence Property Upgrading via the Structure and Cation Changing in AgxEu(2–x)/3WO4and AgxGd(2–x)/3–0.3Eu0.3WO4 | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 29 | Issue | 20 | Pages | 8811-8823 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The creation and ordering of A-cation vacancies and the effect of cation substitutions in the scheelite-type framework are investigated as a factor for controlling the scheelite-type structure and luminescence properties. AgxEu3+(2−x)/3□(1−2x)/3WO4 and AgxGd(2−x)/3−0.3Eu3+0.3□(1−2x)/3WO4 (x = 0.5−0) scheelite-type phases were synthesized by a solid state method, and their structures were investigated using a combination of transmission electron microscopy techniques and powder synchrotron X-ray diffraction. Transmission electron microscopy also revealed the (3 + 1)D incommensurately modulated character of AgxEu3+(2−x)/3□(1−2x)/3WO4 (x = 0.286, 0.2) phases. The crystal structures of the scheelite-based AgxEu3+(2−x)/3□(1−2x)/3WO4 (x = 0.5, 0.286, 0.2) red phosphors have been refined from high resolution synchrotron powder X-ray diffraction data. The luminescence properties of all phases under near-ultraviolet (n-UV) light have been investigated. The excitation spectra of AgxEu3+(2−x)/3□(1−2x)/3WO4 (x = 0.5, 0.286,0.2) phosphors show the strongest absorption at 395 nm, which matches well with the commercially available n-UV-emitting GaN-based LED chip. The excitation spectra of the Eu2/3□1/3WO4 and Gd0.367Eu0.30□1/3WO4 phases exhibit the highest contribution of the charge transfer band at 250 nm and thus the most efficient energy transfer mechanism between the host and the luminescent ion as compared to direct excitation. The emission spectra of all samples indicate an intense red emission due to the 5D0 → 7F2 transition of Eu3+. Concentration dependence of the 5D0 → 7F2 emission for AgxEu(2−x)/3□(1−2x)/3WO4 samples differs from the same dependence for the earlier studied NaxEu3+(2−x)/3□(1−2x)/3MoO4 (0 ≤ x ≤ 0.5) phases. The intensity of the 5D0 → 7F2 emission is reduced almost 7 times with decreasing x from 0.5 to 0, but it practically does not change in the range from x = 0.286 to x = 0.200. The emission spectra of Gd-containing samples show a completely different trend as compared to only Eu-containing samples. The Eu3+ emission under excitation of Eu3+(5L6) level (λex = 395 nm) increases more than 2.5 times with the increasing Gd3+ concentration from 0.2 (x = 0.5) to 0.3 (x = 0.2) in the AgxGd(2−x)/3−0.3Eu3+0.3□(1−2x)/3WO4, after which it remains almost constant for higher Gd3+ concentrations. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413884900028 | Publication Date | 2017-10-24 | |
| 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 |
7 | Open Access | Not_Open_Access |
| Notes | This research was supported by FWO (project G039211N), Flanders Research Foundation. V.A.M. is grateful for financial support of the Russian Foundation for Basic Research (Grant 15-03-07741). E.G.K. and O.M.B. are grateful for financial support of the Russian Foundation for Basic Research (Grants 13-03-01020 and 16-03-00510). D.V.D. is grateful for financial support of the Russian Foundation for Basic Research (Grant 16-33-00197) and the Foundation of the President of the Russian Federation (Grant MK-7926.2016.5.). We are grateful to the ESRF for granting the beamtime. Experimental support of Andy Fitch at the ID31 beamline of ESRF is kindly acknowledged. | Approved | Most recent IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:147241 | Serial | 4768 | ||
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| Author | Li, K.; Liu, J.-L.; Li, X.-S.; Lian, H.-Y.; Zhu, X.; Bogaerts, A.; Zhu, A.-M. | ||||
| Title | Novel power-to-syngas concept for plasma catalytic reforming coupled with water electrolysis | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 353 | Issue | Pages | 297-304 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We propose a novel Power to Synthesis Gas (P2SG) approach, composed of two high-efficiency and renewable electricity-driven units, i.e., plasma catalytic reforming (PCR) and water electrolysis (WE), to produce high quality syngas from CH4, CO2 and H2O. As WE technology is already commercial, we mainly focus on the PCR unit, consisting of gliding arc plasma and Ni-based catalyst, for oxidative dry reforming of methane. An energy efficiency of 78.9% and energy cost of 1.0 kWh/Nm3 at a CH4 conversion of 99% and a CO2 conversion of 79% are obtained. Considering an energy efficiency of 80% for WE, the P2SG system yields an overall energy efficiency of 79.3% and energy cost of 1.8 kWh/Nm3. High-quality syngas is produced without the need for posttreatment units, featuring the ideal stoichiometric number of 2, with concentration of 94.6 vol%, and a desired CO2 fraction of 1.9 vol% for methanol synthesis. The PCR unit has the advantage of fast response to adapting to fluctuation of renewable electricity, avoiding local hot spots in the catalyst bed and coking, in contrast to conventional catalytic processes. Moreover, pure O2 from the WE unit is directly utilized by the PCR unit for oxidative dry reforming of methane, and thus, no air separation unit, like in conventional processes, is required. This work demonstrates the viability of the P2SG approach for large-scale energy storage of renewable electricity via electricity-to-fuel conversion. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000441527900029 | Publication Date | 2018-07-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited |
7 | Open Access | OpenAccess |
| Notes | This project is supported by the National Natural Science Foundation of China (11705019, 11475041), the Fundamental Research Funds for the Central Universities (DUT16QY49, DUT16LK16) and the Fund for Scientific Research Flanders (FWO; grant G.0383.16N). | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:153059 | Serial | 5049 | ||
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| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited |
7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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| Author | De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A. | ||||
| Title | Reduced Na2+xTi4O9 composite : a durable anode for sodium-ion batteries | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 30 | Issue | 23 | Pages | 8521-8527 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000453489300014 | Publication Date | 2018-11-29 | |
| 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 |
7 | Open Access | |
| Notes | ; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ; | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:156235 | Serial | 5227 | ||
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| Author | Jaroszewicz, J.; de Nolf, W.; Janssens, K.; Michalski, A.; Falkenberg, G. | ||||
| Title | Advantages of combined mu-XRF and mu-XRD for phase characterization of Ti-B-C ceramics compared with conventional X-ray diffraction | Type | A1 Journal article | ||
| Year | 2008 | Publication | Analytical and bioanalytical chemistry | Abbreviated Journal | Anal Bioanal Chem |
| Volume | 391 | Issue | 4 | Pages | 1129-1133 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000256088700005 | Publication Date | 2008-05-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1618-2642 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.431 | Times cited |
7 | Open Access | |
| Notes | Approved | Most recent IF: 3.431; 2008 IF: 3.328 | |||
| Call Number | UA @ admin @ c:irua:69317 | Serial | 5459 | ||
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| Author | Cuypers, B.; Vermeylen, S.; Hammerschmid, D.; Trashin, S.; Rahemi, V.; Konijnenberg, A.; De Schutter, A.; Cheng, C.-H.C.; Giordano, D.; Verde, C.; De Wael, K.; Sobott, F.; Dewilde, S.; Van Doorslaer, S. | ||||
| Title | Antarctic fish versus human cytoglobins : the same but yet so different | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of inorganic biochemistry | Abbreviated Journal | J Inorg Biochem |
| Volume | 173 | Issue | Pages | 66-78 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The cytoglobins of the Antarctic fish Chaenocephalus aceratus and Dissostichus mawsoni have many features in common with human cytoglobin. These cytoglobins are heme proteins in which the ferric and ferrous forms have a characteristic hexacoordination of the heme iron, i.e. axial ligation of two endogenous histidine residues, as confirmed by electron paramagnetic resonance, resonance Raman and optical absorption spectroscopy. The combined spectroscopic analysis revealed only small variations in the heme-pocket structure, in line with the small variations observed for the redox potential. Nevertheless, some striking differences were also discovered. Resonance Raman spectroscopy showed that the stabilization of an exogenous heme ligand, such as CO, occurs differently in human cytoglobin in comparison with Antarctic fish cytoglobins. Furthermore, while it has been extensively reported that human cytoglobin is essentially monomeric and can form an intramolecular disulfide bridge that can influence the ligand binding kinetics, 3D modeling of the Antarctic fish cytoglobins indicates that the cysteine residues are too far apart to form such an intramolecular bridge. Moreover, gel filtration and mass spectrometry reveal the occurrence of non-covalent multimers (up to pentamers) in the Antarctic fish cytoglobins that are formed at low concentrations. Stabilization of these oligomers by disulfide-bridge formation is possible, but not essential. If intermolecular disulfide bridges are formed, they influence the heme-pocket structure, as is shown by EPR measurements. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000405159600007 | Publication Date | 2017-04-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0162-0134 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.348 | Times cited |
7 | Open Access | |
| Notes | ; The authors acknowledge the support of the University of Antwerp GOA-BOF funding (28312), FWO funding (G.0687.13) and the Hercules foundation for funding of the Synapt G2 instrument. This study was carried out in the framework of the SCAR program “Antarctic Thresholds – Ecosystem Resilience and Adaptation” (AnT-ERA). It was financially supported by the Italian National Program for Antarctic Research (PNRA). Research of A. De Schutter is funded by a PhD grant of the Agency for Innovation by Science and Technology (121339) (IWT, Belgium). C-H C. Cheng acknowledges funding support from US National Science Foundation Polar Programs (ANT-1142158). ; | Approved | Most recent IF: 3.348 | ||
| Call Number | UA @ admin @ c:irua:144826 | Serial | 5474 | ||
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| Author | Buczyńska, A.J.; Geypens, B.; Van Grieken, R.; De Wael, K. | ||||
| Title | Optimization of sample clean-up for the GC-C-IRMS and GC-IT-MS analysis of PAHs from air particulate matter | Type | A1 Journal article | ||
| Year | 2015 | Publication | Microchemical journal | Abbreviated Journal | Microchem J |
| Volume | 119 | Issue | Pages | 83-92 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The optimization of sample clean-up for the analysis of air particulate matter PAHs stable carbon isotope ratio using Solid Phase Extraction (SPE) cartridges is described in this paper. Various adsorbents, such as silica gel, alumina, florisil, commercially available for sample purification were compared. Best performance for the clean-up of 24-h air particulate matter samples was obtained with activated silica-gel columns in terms of selectivity and reproducibility. One step clean-up was optimized for concentration determination and in case of co-elutions, a second step was additionally used for carbon isotope ratio analysis. The method was subsequently validated with standard reference material and was checked for carbon isotope fractionation artefacts. No significant differences in δ13C values were found for unprocessed solutions of PAHs and solution subjected to the extraction and purification procedure. The procedure was tested on air particulate matter samples collected in three different locations in Belgium. Statistically significant differences in carbon isotope ratio of PAHs between Borgerhout location and Zelzate or Gent were noticed, confirming the differences in distribution and diagnostic ratios found during the concentration analyses and different PAH sources in these locations. The results, therefore, seem very promising for the use of δ13C of PAHs as an additional information helpful in source identification of these pollutants | ||||
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| Language | Wos | 000348957800013 | Publication Date | 2014-11-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0026-265x; 0026-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.034 | Times cited |
7 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 3.034; 2015 IF: 2.746 | ||
| Call Number | UA @ admin @ c:irua:120641 | Serial | 5759 | ||
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| Author | De Jong, M.; Florea, A.; Eliaerts, J.; Van Durme, F.; Samyn, N.; De Wael, K. | ||||
| Title | Tackling poor specificity of cocaine color tests by electrochemical strategies | Type | A1 Journal article | ||
| Year | 2018 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 90 | Issue | 11 | Pages | 6811-6819 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | This paper presents electrochemical strategies for the fast screening of cocaine and most common cutting agents found in seized drug samples. First, a study on the performance of Scott color tests on cocaine and a wide range of cutting agents is described. The cutting agents causing false positive or false negative results when in mixture with cocaine are identified. To overcome the lack of specificity of color tests, we further propose a fast screening strategy by means of square wave voltammetry on disposable graphite screen printed electrodes, which reveals the unique fingerprint of cocaine and cutting agents. By employing a forward and backward scan and by a dual pH strategy, we enrich the electrochemical fingerprint and enable the simultaneous detection of cocaine and cutting agents. The effectiveness of the developed strategies was tested for the detection of cocaine in seized cocaine samples and compared with the color tests. Moreover, we prove the usefulness of square wave voltammetry for predicting possible interfering agents in color tests, based on the reduction peak of cobalt thiocyanate. The developed electrochemical strategies allow for a quick screening of seized cocaine samples resulting in a selective identification of drugs and cutting agents. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000434893200066 | Publication Date | 2018-05-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited |
7 | Open Access | |
| Notes | ; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. This work was also supported by Grants BR/314 /PI/APTADRU and IOF-SBO. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:151316 | Serial | 5867 | ||
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| Author | Heirman, P.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 24 | Pages | 12881-12894 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472214000012 | Publication Date | 2019-05-29 | |
| 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 |
7 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:161314 | Serial | 6320 | ||
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| Author | Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. | ||||
| Title | Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure | Type | A1 Journal article | ||
| Year | 2020 | Publication | New Journal Of Chemistry | Abbreviated Journal | New J Chem |
| Volume | 44 | Issue | 36 | Pages | 15785-15792 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000571972400054 | Publication Date | 2020-08-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1144-0546 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.3 | Times cited |
7 | Open Access | |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; | Approved | Most recent IF: 3.3; 2020 IF: 3.269 | ||
| Call Number | UA @ admin @ c:irua:171936 | Serial | 6561 | ||
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| Author | Salzmann, B.B.V.; Vliem, J.F.; Maaskant, D.N.; Post, L.C.; Li, C.; Bals, S.; Vanmaekelbergh, D. | ||||
| Title | From CdSe nanoplatelets to quantum rings by thermochemical edge reconfiguration | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemistry Of Materials | Abbreviated Journal | Chem Mater |
| Volume | 33 | Issue | 17 | Pages | 6853-6859 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The variation in the shape of colloidal semiconductor nanocrystals (NCs) remains intriguing. This interest goes beyond crystallography as the shape of the NC determines its energy levels and optoelectronic properties. While thermodynamic arguments point to a few or just a single shape(s), terminated by the most stable crystal facets, a remarkable variation in NC shape has been reported for many different compounds. For instance, for the well-studied case of CdSe, close-to-spherical quantum dots, rods, two-dimensional nanoplatelets, and quantum rings have been reported. Here, we report how two-dimensional CdSe nanoplatelets reshape into quantum rings. We monitor the reshaping in real time by combining atomically resolved structural characterization with optical absorption and photoluminescence spectroscopy. We observe that CdSe units leave the vertical sides of the edges and recrystallize on the top and bottom edges of the nanoplatelets, resulting in a thickening of the rims. The formation of a central hole, rendering the shape into a ring, only occurs at a more elevated temperature. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000696553600024 | Publication Date | 2021-08-24 | |
| 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 |
7 | Open Access | OpenAccess |
| Notes | Hans Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO grant no. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced grant 692691 “First Step”. D.V. and L.C.P. acknowledge the Dutch NWO for financial support via the TOP-ECHO grant nr. 718.015.002. S.B acknowledges financial support from the European ERC Council, ERC Consolidator grant 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement no. 731019 (EUSMI). Realnano; sygmaSB | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:181550 | Serial | 6839 | ||
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| Author | Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap | Type | A1 Journal article | ||
| Year | 2021 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000737988100001 | Publication Date | 2021-12-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.353 | Times cited |
7 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:184725 | Serial | 6987 | ||
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| Author | Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. | ||||
| Title | Stability of adsorption of Mg and Na on sulfur-functionalized MXenes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 44 | Pages | 25424-25433 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. | ||||
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| Language | Wos | 000716024400001 | Publication Date | 2021-10-22 | |
| 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 |
7 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:184075 | Serial | 7020 | ||
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| Author | Yang, S.; An, H.; Anastasiadou, D.; Xu, W.; Wu, L.; Wang, H.; de Ruiter, J.; Arnouts, S.; Figueiredo, M.C.; Bals, S.; Altantzis, T.; van der Stam, W.; Weckhuysen, B.M. | ||||
| Title | Waste-derived copper-lead electrocatalysts for CO₂ reduction | Type | A1 Journal article | ||
| Year | 2022 | Publication | ChemCatChem | Abbreviated Journal | Chemcatchem |
| Volume | 14 | Issue | 18 | Pages | e202200754-11 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
| Abstract | It remains a real challenge to control the selectivity of the electrocatalytic CO2 reduction (eCO(2)R) reaction to valuable chemicals and fuels. Most of the electrocatalysts are made of non-renewable metal resources, which hampers their large-scale implementation. Here, we report the preparation of bimetallic copper-lead (CuPb) electrocatalysts from industrial metallurgical waste. The metal ions were extracted from the metallurgical waste through simple chemical treatment with ammonium chloride, and CuxPby electrocatalysts with tunable compositions were fabricated through electrodeposition at varying cathodic potentials. X-ray spectroscopy techniques showed that the pristine electrocatalysts consist of Cu-0, Cu1+ and Pb2+ domains, and no evidence for alloy formation was found. We found a volcano-shape relationship between eCO(2)R selectivity toward two electron products, such as CO, and the elemental ratio of Cu and Pb. A maximum Faradaic efficiency towards CO was found for Cu9.00Pb1.00, which was four times higher than that of pure Cu, under the same electrocatalytic conditions. In situ Raman spectroscopy revealed that the optimal amount of Pb effectively improved the reducibility of the pristine Cu1+ and Pb2+ domains to metallic Cu and Pb, which boosted the selectivity towards CO by synergistic effects. This work provides a framework of thinking to design and tune the selectivity of bimetallic electrocatalysts for CO2 reduction through valorization of metallurgical waste. | ||||
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| Language | Wos | 000853941300001 | Publication Date | 2022-06-28 | |
| 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 | 4.5 | Times cited |
7 | Open Access | OpenAccess |
| Notes | S.Y and B.M.W. acknowledge support from the EU Framework Programme for Research and Innovation Horizon 2020 (SOCRATES-721385; project website: http://etn-socrates.eu/). W.v.d.S., M.C.F. and B.M.W. acknowledge support from the Strategic UU-TU/e Alliance project 'Joint Centre for Chemergy Research'. S.B. acknowledges support from the European Research Council (ERC Consolidator Grant #815128 REALNANO). S.A. and T.A. acknowledge funding from the University of Antwerp Research fund (BOF). The Beijing Synchrotron Radiation Facility (1W1B, BSRF) is acknowledged for the beamtime. We are grateful to Annelies van der Bok and Bas Salzmann (Condensed Matter and Interfaces, Utrecht University, UU) for the support with the ICP-OES measurements. The authors thank dr. Robin Geitenbeek, Nikos Nikolopoulos, Ioannis Nikolopoulos, Jochem Wijten and Joris Janssens (Inorganic Chemistry and Catalysis, UU) for helpful discussions and technical support. The authors also thank Yuang Piao (Materials Chemistry and Catalysis, UU) for the help in the preparation of the figures of the article. | Approved | Most recent IF: 4.5 | ||
| Call Number | UA @ admin @ c:irua:190703 | Serial | 7226 | ||
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| Author | Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. | ||||
| Title | Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 38 | Pages | 19442-19453 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000330162500022 | Publication Date | 2013-08-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited |
6 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
| Call Number | UA @ lucian @ c:irua:114855 | Serial | 170 | ||
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| Author | Batuk, M.; Turner, S.; Abakumov, A.M.; Batuk, D.; Hadermann, J.; Van Tendeloo, G. | ||||
| Title | Atomic structure of defects in anion-deficient perovskite-based ferrites with a crystallographic shear structure | Type | A1 Journal article | ||
| Year | 2014 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 53 | Issue | 4 | Pages | 2171-2180 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Crystallographic shear (CS) planes provide a new structure-generation mechanism in the anion-deficient perovskites containing lone-pair cations. Pb2Sr2Bi2Fe6O16, a new n = 6 representative of the AnBnO3n2 homologous series of the perovskite-based ferrites with the CS structure, has been synthesized using the solid-state technique. The structure is built of perovskite blocks with a thickness of four FeO6 octahedra spaced by double columns of FeO5 edge-sharing distorted tetragonal pyramids, forming 1/2[110](101)p CS planes (space group Pnma, a = 5.6690(2) Å, b = 3.9108(1) Å, c = 32.643(1) Å). Pb2Sr2Bi2Fe6O16 features a wealth of microstructural phenomena caused by the flexibility of the CS planes due to the variable ratio and length of the constituting fragments with {101}p and {001}p orientation. This leads to the formation of waves, hairpins, Γ-shaped defects, and inclusions of the hitherto unknown layered anion-deficient perovskites Bi2(Sr,Pb)Fe3O8.5 and Bi3(Sr,Pb)Fe4O11.5. Using a combination of diffraction, imaging, and spectroscopic transmission electron microscopy techniques this complex microstructure was fully characterized, including direct determination of positions, chemical composition, and coordination number of individual atomic species. The complex defect structure makes these perovskites particularly similar to the CS structures in ReO3-type oxides. The flexibility of the CS planes appears to be a specific feature of the Sr-based system, related to the geometric match between the SrO perovskite layers and the {100}p segments of the CS planes. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Easton, Pa | Editor | ||
| Language | Wos | 000332144100039 | Publication Date | 2014-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669;1520-510X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited |
6 | Open Access | |
| Notes | Countatoms; FWO | Approved | Most recent IF: 4.857; 2014 IF: 4.762 | ||
| Call Number | UA @ lucian @ c:irua:113507 | Serial | 198 | ||
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| Author | Chernaya, V.V.; Tsirlin, A.A.; Shpanchenko, R.V.; Antipov, E.V.; Gippius, A.A.; Morozova, E.N.; Dyakov, V.; Hadermann, J.; Kaul, E.E.; Geibel, C. | ||||
| Title | Crystal structure and properties of the new vanadyl(IV)phosphates Na2MVO(PO4)2 M=Ca and Sr | Type | A1 Journal article | ||
| Year | 2004 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 177 | Issue | Pages | 2875-2880 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000223145500033 | Publication Date | 2004-08-04 | |
| 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; 2004 IF: 1.815 | |||
| Call Number | UA @ lucian @ c:irua:47317 | Serial | 565 | ||
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| Author | Luhrs, C.C.; Molins, E.; Van Tendeloo, G.; Beltran-Porter, D.; Fuertes, A. | ||||
| Title | Crystal structure of Bi6Sr8-xCa3+xO22(-0.5\leq x\leq1.7): a mixed valence bismuth oxide related to perovskite | Type | A1 Journal article | ||
| Year | 1998 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 10 | Issue | 7 | Pages | 1875-1881 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The crystal structure of BiSr8-xCa3+xO22 has been determined by single-crystal X-ray diffraction. This phase is the same as Bi9Sr11Ca5Oy that was previously studied by several authors as a secondary phase in the Bi-Sr-Ca-Cu-O system and coexists in thermodynamic equilibrium with the superconductors Bi2Sr2CuO6 and Bi2Sr2CaCu2O8 It crystallizes in the monoclinic space group P2(1)/c, with cell parameters a 11.037(3) Angstrom, b = 5.971(2) Angstrom, c = 19.703(7) Angstrom, beta = 101.46(3)degrees Z = 2. The structure was solved by direct methods and full-matrix least-squares refinement. It is built up by perovskite-related blocks of composition [Sr8-xBi2Ca3+xO16] that intergrow with double rows [Bi4O6] running along b. The perovskite blocks are formed by groups of five octahedra that are shifted from each other 3/2 root 2a(p) along [110](p) (a(p) being the parameter of the cubic perovskite subcell) in a zigzag configuration and are aligned with this direction parallel to the one forming an angle of 25" with the c axis. In turn, the perovskite blocks [Sr8-xBi2Ca3+xO16] are shifted from each other 1/2 of both a(p) and root 2a(p) along [100](p) and [110](p), respectively. In the double rows, two trivalent bismuth atoms are placed, forming dimeric anion complexes [Bi2O6].(6-).6- The oxygen atoms around bismuth in these dimers are placed in the vertexes of a distorted trigonal bipyramid, with one vacant position that would be occupied by the lone pairs characteristic for the electronic configuration of Bi(III). The B sites in the perovskite blocks are occupied by pentavalent bismuth atoms and calcium atoms; the remaining Sr and Ca ions occupy the A sites of the perovskite blocks with coordination numbers with oxygen ranging from 10 to 12. The mean valence for Bi is +3.67 [33.3% of Bi(V) and 66.7% of Bi(III)]. The oxygen vacancies are located in the boundaries between domains having the two possible configurations of the perovskite subcell as in the anionic superconductor Bi3BaO5.5. The oxidation of Bi6Sr8-xCa3+xO22 at 650 degrees C allows the complete filling of the oxygen vacancies to form the double perovskite (Sr2-xCax)Bi1.4Ca0.6O6 that shows 92.5% of bismuth in +5 oxidation state. The experimental high-resolution electon microscopy image and the electron diffraction pattern of powder samples along the [010]* zone axis are in good agreement with those calculated from the structural model obtained by single-crystal X-ray diffraction. The material is almost free of defects and the occurrence of planar defects is very exceptional. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000075019300023 | Publication Date | 2002-07-26 | |
| 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 |
6 | Open Access | |
| Notes | Approved | Most recent IF: 9.466; 1998 IF: 3.359 | |||
| Call Number | UA @ lucian @ c:irua:104328 | Serial | 570 | ||
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| Author | Trolliard, G.; Benmechta, R.; Mercurio, D.; Lebedev, O.I. | ||||
| Title | The determination of the interface structure between ionocovalent compounds: the general case study of the Al2O3/ZrO2 large mis-fit system | Type | A1 Journal article | ||
| Year | 2006 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
| Volume | 16 | Issue | 36 | Pages | 3640-3650 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000240501100009 | Publication Date | 2006-08-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited |
6 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:60793 | Serial | 677 | ||
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| Author | Créon, N.; Pérez, O.; Hadermann, J.; Klein, Y.; Hébert, S.; Hervieu, M.; Raveau, B. | ||||
| Title | Double modulation and microstructure of the thermoelectric misfit compound \left[Ca2-yLnyCu0.7+yCo1.3-yO4\right]\left[CoO2\right]b_{1/b2} (Ln = Pr, Y and 0\leq y\leq1/3) | Type | A1 Journal article | ||
| Year | 2006 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 18 | Issue | 22 | Pages | 5355-5362 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000241492900033 | Publication Date | 2006-10-10 | |
| 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 |
6 | Open Access | |
| Notes | Approved | Most recent IF: 9.466; 2006 IF: 5.104 | |||
| Call Number | UA @ lucian @ c:irua:61846 | Serial | 755 | ||
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| Author | Batuk, M.; Batuk, D.; Tsirlin, A.A.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G. | ||||
| Title | Homologous series of layered perovskites An+1BnO3n-1Cl : crystal and magnetic structure of a new oxychloride Pb4BiFe4O11Cl | Type | A1 Journal article | ||
| Year | 2013 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 52 | Issue | 4 | Pages | 2208-2218 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The nuclear and magnetic structure of a novel oxychloride Pb4BiFe4O11Cl has been studied over the temperature range 1.5700 K using a combination of transmission electron microscopy and synchrotron and neutron powder diffraction [space group P4/mbm, a = 5.5311(1) Å, c = 19.586(1) Å, T = 300 K]. Pb4BiFe4O11Cl is built of truncated (Pb,Bi)3Fe4O11 quadruple perovskite blocks separated by CsCl-type (Pb,Bi)2Cl slabs. The perovskite blocks consist of two layers of FeO6 octahedra located between two layers of FeO5 tetragonal pyramids. The FeO6 octahedra rotate about the c axis, resulting in a √2ap × √2ap × c superstructure. Below TN = 595(17) K, Pb4BiFe4O11Cl adopts a G-type antiferromagnetic structure with the iron magnetic moments confined to the ab plane. The ordered magnetic moments at 1.5 K are 3.93(3) and 3.62(4) μB on the octahedral and square-pyramidal iron sites, respectively. Pb4BiFe4O11Cl can be considered a member of the perovskite-based An+1BnO3n1Cl homologous series (A = Pb/Bi; B = Fe) with n = 4. The formation of a subsequent member of the series with n = 5 is also demonstrated. | ||||
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| Publisher | Place of Publication | Easton, Pa | Editor | ||
| Language | Wos | 000315255200067 | Publication Date | 2013-02-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669;1520-510X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited |
6 | Open Access | |
| Notes | Countatoms | Approved | Most recent IF: 4.857; 2013 IF: 4.794 | ||
| Call Number | UA @ lucian @ c:irua:106185 | Serial | 1486 | ||
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