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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 (up) 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.
Address
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
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Author Hao, Y.; Velpula, G.; Kaltenegger, M.; Bodlos, W.R.; Vibert, F.; Mali, K.S.; De Feyter, S.; Resel, R.; Geerts, Y.H.; Van Aert, S.; Beljonne, D.; Lazzaroni, R.
Title From 2D to 3D : bridging self-assembled monolayers to a substrate-induced polymorph in a molecular semiconductor Type A1 Journal article
Year 2022 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 34 Issue 5 Pages 2238-2248
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) In this study, a new bottom-up approach is proposed to predict the crystal structure of the substrate-induced polymorph (SIP) of an archetypal molecular semiconductor. In spite of intense efforts, the formation mechanism of SIPs is still not fully understood, and predicting their crystal structure is a very delicate task. Here, we selected lead phthalocyanine (PbPc) as a prototypical molecular material because it is a highly symmetrical yet nonplanar molecule and we demonstrate that the growth and crystal structure of the PbPc SIPs can be templated by the corresponding physisorbed self-assembled molecular networks (SAMNs). Starting from SAMNs of PbPc formed at the solution/graphite interface, the structural and energetic aspects of the assembly were studied by a combination of in situ scanning tunneling microscopy and multiscale computational chemistry approach. Then, the growth of a PbPc SIP on top of the physisorbed monolayer was modeled without prior experimental knowledge, from which the crystal structure of the SIP was predicted. The theoretical prediction of the SIP was verified by determining the crystal structure of PbPc thin films using X-ray diffraction techniques, revealing the formation of a new polymorph of PbPc on the graphite substrate. This study clearly illustrates the correlation between the SAMNs and SIPs, which are traditionally considered as two separate but conceptually connected research areas. This approach is applicable to molecular materials in general to predict the crystal structure of their SIPs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000812125800001 Publication Date 2022-02-17
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 8.6 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 8.6
Call Number UA @ admin @ c:irua:189086 Serial 7084
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Author Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H.
Title Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 17 Pages 10218-10224
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000641719700001 Publication Date 2021-04-15
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 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:178252 Serial 7043
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Author Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S.
Title Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling Type A1 Journal Article
Year 2023 Publication The Journal of Physical Chemistry C Abbreviated Journal J. Phys. Chem. C
Volume 127 Issue 47 Pages 23023-23033
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract (up) In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001111637100001 Publication Date 2023-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access OpenAccess
Notes Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). Approved Most recent IF: 3.7; 2023 IF: 4.536
Call Number EMAT @ emat @c:irua:201671 Serial 8974
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Author Shirazi, M.; Bogaerts, A.; Neyts, E.C.
Title A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 19 Pages 19150-19158
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000406334300034 Publication Date 2017-06-22
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 10 Open Access OpenAccess
Notes Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen. Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @ c:irua:144794 Serial 4633
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Author Pauwels, D.; Pilehvar, S.; Geboes, B.; Hubin, A.; De Wael, K.; Breugelmans, T.
Title A new multisine-based impedimetric aptasensing platform Type A1 Journal article
Year 2016 Publication Electrochemistry communications Abbreviated Journal Electrochem Commun
Volume 71 Issue Pages 23-27
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT)
Abstract (up) In this work an aptamer-based biosensor is combined with a multisine electrochemical impedance spectroscopy sensing methodology into a novel and promising biosensing strategy. Employing a multisine instead of a traditional single sine measuring method allows the detection and quantification of parameters that provide information about the accuracy and reliability of the results, such as noise and distortions. This does not only lead to a shorter measurement time, but it also enables an easy and fast evaluation of the quality of the data and fitting, leading to more accurate results.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000383445000006 Publication Date 2016-07-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1388-2481; 1873-1902 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.396 Times cited 1 Open Access
Notes ; ; Approved Most recent IF: 4.396
Call Number UA @ admin @ c:irua:134765 Serial 5746
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Author Verbruggen, S.W.; Lenaerts, S.; Denys, S.
Title Analytic versus CFD approach for kinetic modeling of gas phase photocatalysis Type A1 Journal article
Year 2015 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 262 Issue Pages 1-8
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (up) In this work two methods for determining the LangmuirHinshelwood kinetic parameters for a slit-shaped flat bed photocatalytic reactor are compared: an analytic mass transfer based model adapted from literature and a computational fluid dynamics (CFD) approach that was used in conjunction with a simplex optimization routine. Despite the differences between both approaches, similar values for the kinetic parameters and similar trends in terms of their UV intensity dependence were found. Using an effectiveness-NTU (number of transfer units) approach, the analytic mass transfer based method could quantify the relative contributions of the rate limiting steps through a reaction effectiveness parameter. The numeric CFD approach on the other hand could yield the two kinetic parameters that determine the photocatalytic reaction rate simultaneously. Furthermore, it proved to be more accurate as it accounts for the spatial variation of flow rate, reaction rate and concentrations at the surface of the photocatalyst. We elaborate this dual kinetic analysis with regard to the photocatalytic degradation of acetaldehyde in air over a silicon wafer coated with a layer of TiO2 P25 (Evonik) and study the usefulness and limitations of both strategies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000347577700001 Publication Date 2014-09-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 30 Open Access
Notes ; S.W.V. acknowledges the Research Foundation of Flanders (FWO) for financial support. ; Approved Most recent IF: 6.216; 2015 IF: 4.321
Call Number UA @ admin @ c:irua:119724 Serial 5927
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Author Dingenen, F.; Borah, R.; Ninakanti, R.; Verbruggen, S.W.
Title Probing oxygen activation on plasmonic photocatalysts Type A1 Journal article
Year 2022 Publication Frontiers in Chemistry Abbreviated Journal Front Chem
Volume 10 Issue Pages 988542-10
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (up) In this work we present an assay to probe the oxygen activation rate on plasmonic nanoparticles under visible light. Using a superoxide-specific XTT molecular probe, the oxygen activation rate on bimetallic gold-silver “rainbow” nanoparticles with a broadband visible light (> 420 nm) response, is determined at different light intensities by measuring its conversion into the colored XTT-formazan derivate. A kinetic model is applied to enable a quantitative estimation of the rate constant, and is shown to match almost perfectly with the experimental data. Next, the broadband visible light driven oxygen activation capacity of this plasmonic rainbow system, supported on nano-sized SiO 2 , is demonstrated towards the oxidation of aniline to azobenzene in DMSO. To conclude, a brief theoretical discussion is devoted to the possible mechanisms behind such plasmon-driven reactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000860818400001 Publication Date 2022-09-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2296-2646 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.5 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.5
Call Number UA @ admin @ c:irua:190868 Serial 7197
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Author Zhang, H.; Wang, W.; Li, X.; Han, L.; Yan, M.; Zhong, Y.; Tu, X.
Title Plasma activation of methane for hydrogen production in a N2 rotating gliding arc warm plasma : a chemical kinetics study Type A1 Journal article
Year 2018 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 345 Issue 345 Pages 67-78
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) In this work, a chemical kinetics study on methane activation for hydrogen production in a warm plasma, i.e., N-2 rotating gliding arc (RGA), was performed for the first time to get new insights into the underlying reaction mechanisms and pathways. A zero-dimensional chemical kinetics model was developed, which showed a good agreement with the experimental results in terms of the conversion of CH4 and product selectivities, allowing us to get a better understanding of the relative significance of various important species and their related reactions to the formation and loss of CH4, H-2, and C2H2 etc. An overall reaction scheme was obtained to provide a realistic picture of the plasma chemistry. The results reveal that the electrons and excited nitrogen species (mainly N-2(A)) play a dominant role in the initial dissociation of CH4. However, the H atom induced reaction CH4+ H -> CH3+ H-2, which has an enhanced reaction rate due to the high gas temperature (over 1200 K), is the major contributor to both the conversion of CH4 and H-2 production, with its relative contributions of > 90% and > 85%, respectively, when only considering the forward reactions. The coexistence and interaction of thermochemical and plasma chemical processes in the rotating gliding arc warm plasma significantly enhance the process performance. The formation of C-2 hydrocarbons follows a nearly one-way path of C2H6 -> C2H4 -> C2H2, explaining why the selectivities of C-2 products decreased in the order of C2H2 > C2H4 > C2H6.
Address
Corporate Author Thesis
Publisher Elsevier Sequoia Place of Publication Lausanne Editor
Language Wos 000430696500008 Publication Date 2018-03-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 25 Open Access OpenAccess
Notes Approved Most recent IF: 6.216
Call Number UA @ lucian @ c:irua:151450 Serial 5036
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Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A.
Title Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 34 Pages 18752-18759
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000686236800001 Publication Date 2021-08-05
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 Open Access OpenAccess
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:181712 Serial 7005
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Author Tsoufis, T.; Georgakilas, V.; Ke, X.; Van Tendeloo, G.; Rudolf, P.; Gournis, D.
Title Incorporation of pure fullerene into organoclays : towards C60-pillared clay structures Type A1 Journal article
Year 2013 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J
Volume 19 Issue 24 Pages 7937-7943
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) In this work, we demonstrate the successful incorporation of pure fullerene from solution into two-dimensional layered aluminosilicate minerals. Pure fullerenes are insoluble in water and neutral in terms of charge, hence they cannot be introduced into the clay galleries by ion exchange or intercalation from water solution. To overcome this bottleneck, we organically modified the clay with quaternary amines by using well-established reactions in clay science in order to expand the interlayer space and render the galleries organophilic. During the reaction with the fullerene solution, the organic solvent could enter into the clay galleries, thus transferring along the fullerene molecules. Furthermore, we demonstrate that the surfactant molecules, can be selectively removed by either simple ion-exchange reaction (e.g., interaction with Al(NO3)3 solution to replace the surfactant molecules with Al3+ ions) or thermal treatment (heating at 350 °C) to obtain novel fullerene-pillared clay structures exhibiting enhanced surface area. The synthesized hybrid materials were characterized in detail by a combination of experimental techniques including powder X-ray diffraction, transmission electron microscopy, X-ray photoemission, and UV/Vis spectroscopy as well as thermal analysis and nitrogen adsorptiondesorption measurements. The reported fullerene-pillared clay structures constitute a new hybrid system with very promising potential for the use in areas such as gas storage and/or gas separation due to their high surface area.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000319825500035 Publication Date 2013-04-15
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 3 Open Access
Notes 262348 Esmi; 246791 Countatoms Approved Most recent IF: 5.317; 2013 IF: 5.696
Call Number UA @ lucian @ c:irua:107347 Serial 1599
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Author Yalcin, A.O.; Goris, B.; van Dijk-Moes, R.J.A.; Fan, Z.; Erdamar, A.K.; Tichelaar, F.D.; Vlugt, T.J.H.; Van Tendeloo, G.; Bals, S.; Vanmaekelbergh, D.; Zandbergen, H.W.; van Huis, M.A.;
Title Heat-induced transformation of CdSe-CdS-ZnS coremultishell quantum dots by Zn diffusion into inner layers Type A1 Journal article
Year 2015 Publication Chemical communications Abbreviated Journal Chem Commun
Volume 51 Issue 51 Pages 3320-3323
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) In this work, we investigate the thermal evolution of CdSeCdSZnS coremultishell quantum dots (QDs) in situ using transmission electron microscopy (TEM). Starting at a temperature of approximately 250 °C, Zn diffusion into inner layers takes place together with simultaneous evaporation of particularly Cd and S. As a result of this transformation, CdxZn1−xSeCdyZn1−yS coreshell QDs are obtained.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000349325000004 Publication Date 2014-11-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-7345;1364-548X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.319 Times cited 21 Open Access OpenAccess
Notes 262348 Esmi; Fwo; 246791 Countatoms; 335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 6.319; 2015 IF: 6.834
Call Number c:irua:132582 Serial 1412
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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 (up) 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.
Address
Corporate Author Thesis
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 van Walsem, J.; Roegiers, J.; Modde, B.; Lenaerts, S.; Denys, S.
Title Determination of intrinsic kinetic parameters in photocatalytic multi-tube reactors by combining the NTUm-method with radiation field modelling Type A1 Journal article
Year 2018 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 354 Issue 354 Pages 1042-1049
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (up) In this work, we propose an adapted Number of Transfer Units (NTUm)-method as an effective tool to determine the Langmuir-Hinshelwood kinetic parameters for a photocatalytic multi-tube reactor. The Langmuir-Hinshelwood rate constant kLH and the Langmuir adsorption constant KL were determined from several experiments under different UV-irradiance conditions, resulting in irradiance depending values for kLH. In order to determine a unique, intrinsic empirical constant k0, valid for all irradiation conditions, we coupled the adapted NTUm-method with a radiation field model to predict UV-irradiance distribution inside the reactor. The final set of kinetic parameters were derived using a Generalized Reduced Gradient (GRG) nonlinear solving method in Matlab which minimizes the differences between model and experimental reactor outlet concentrations of acetaldehyde for various photocatalytic experiments under varying operating conditions, including inlet concentration, flow rate and UV-irradiance. An excellent agreement of the intrinsic empirical constant k0, derived from the coupled NTUm-radiation field model and an earlier published CFD approach was found, emphasizing its validity and reliability.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000445413900099 Publication Date 2018-08-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 2 Open Access
Notes ; J.V.W. acknowledges the Agentschap Innoveren & Ondernemen for a PhD fellowship. ; Approved Most recent IF: 6.216
Call Number UA @ admin @ c:irua:154845 Serial 5940
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Author Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A.
Title Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge Type A1 Journal article
Year 2015 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 35 Issue 35 Pages 217-230
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000347285800014 Publication Date 2014-09-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324;1572-8986; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.355 Times cited 9 Open Access
Notes Approved Most recent IF: 2.355; 2015 IF: 2.056
Call Number c:irua:118882 Serial 2108
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Author Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
Title Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 124 Issue 12 Pages 6747-6755
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000526396900030 Publication Date 2020-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access
Notes Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. Approved Most recent IF: 3.7; 2020 IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:168606 Serial 6361
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Author Li, W.; Tong, W.; Yadav, A.; Bladt, E.; Bals, S.; Funston, A.M.; Etheridge, J.
Title Shape control beyond the seeds in gold nanoparticles Type A1 Journal article
Year 2021 Publication Chemistry Of Materials Abbreviated Journal Chem Mater
Volume 33 Issue 23 Pages 9152-9164
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) In typical seed-mediated syntheses of metal nanocrystals, the shape of the nanocrystal is determined largely by the seed nucleation environment and subsequent growth environment (where “environment” refers to the chemical environment, including the surfactant and additives). In this approach, crystallinity is typically determined by the seeds, and surfaces are controlled by the environment(s). However, surface energies, and crystallinity, are both influenced by the choice of environment(s). This limits the permutations of crystallinity and surface facets that can be mixed and matched to generate new nanocrystal morphologies. Here, we control post-seed growth to deliberately incorporate twin planes during the growth stage to deliver new final morphologies, including twinned cubes and bipyramids from single-crystal seeds. The nature and number of twin planes, together with surfactant control of facet growth, define the final nanoparticle morphology. Moreover, by breaking symmetry, the twin planes introduce new facet orientations. This additional mechanism opens new routes for the synthesis of different morphologies and facet orientations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000753956100012 Publication Date 0000-00-00
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 3 Open Access Not_Open_Access
Notes This work was supported by the Australian Research Council (ARC) Grants DP160104679 and CE170100026 and used microscopes at the Monash Centre for Electron Microscopy funded by ARC Grants LE0454166, LE110100223, and LE140100104. W.L. thanks the support of the Australian Government Research Training Program (RTP) scholarship. W.T. thanks the Australian Department of Education and Monash University for the IPRS and APA scholarships. E.B. acknowledges financial support and a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors thank Dr. Matthew Weyland and Dr. Tim Peterson for helpful discussions. A.Y. thanks the support from Post Graduation Publication Award (PPA) scholarship from Monash University. Approved Most recent IF: 9.466
Call Number UA @ admin @ c:irua:187229 Serial 7065
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Author Gholampour, N.; Chaemchuen, S.; Hu, Z.-Y.; Mousavi, B.; Van Tendeloo, G.; Verpoort, F.
Title Simultaneous creation of metal nanoparticles in metal organic frameworks via spray drying technique Type A1 Journal article
Year 2017 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 322 Issue Pages 702-709
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) In-situ fabrication of palladium(0) nanoparticles inside zeolitic imidazolate frameworks (ZIF-8) has been established via one-step facile spray-dry technique. Crystal structures and morphologies of the Pd@ZIF-8 samples are investigated by powder XRD, TEM, SAED, STEM, and EDX techniques. High angle annular dark field scanning transmission electron microscopy (HAAD-STEM) and 3D tomographic analysis confirm the presence of palladium nanoparticles inside the ZIF-8 structure. The porosity, surface area and N-2 physisorption properties are evaluated for Pd@ZIF-8 with various palladium contents. Furthermore, Pd@ZIF-8 samples are effectively applied as heterogeneous catalysts in alkenes hydrogenation. This straightforward method is able to speed up the synthesis of encapsulation of metal nanoparticles in metal organic frameworks. (C) 2017 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000401594200069 Publication Date 2017-04-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 0300-9467 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 14 Open Access OpenAccess
Notes ; The authors would like to express their deep accolade to “State Key Laboratory of Advanced Technology for Materials Synthesis and Processing” for financial support. S.C. appreciates of the National Natural Science Foundation of China (303-41150231), the Fundamental Research Funds for the Central Universities (WUT: 2016IVA092) and the Research Fund for the Doctoral Program of Higher Education of China (471-40120222). N.G. thanks the Chinese Scholarship Council (CSC) for her Ph.D. study grant 2013GXZ985. Z.-Y. H and G. V.T. acknowledge the support from the EC Framework 7 program ESTEEM2 (Reference 312483). ; Approved Most recent IF: 6.216
Call Number UA @ lucian @ c:irua:144152 Serial 4686
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Author Tessier, M.D.; Baquero, E.A.; Dupont, D.; Grigel, V.; Bladt, E.; Bals, S.; Coppel, Y.; Hens, Z.; Nayral, C.; Delpech, F.
Title Interfacial oxidation and photoluminescence of InP-Based core/shell quantum dots Type A1 Journal article
Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 30 Issue 30 Pages 6877-6883
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Indium phosphide colloidal quantum dots (QDs) are emerging as an efficient cadmium-free alternative for optoelectronic applications. Recently, syntheses based on easy-to-implement aminophosphine precursors have been developed. We show by solid-state nuclear magnetic resonance spectroscopy that this new approach allows oxide-free indium phosphide core or core/shell quantum dots to be made. Importantly, the oxide-free core/shell interface does not help in achieving higher luminescence efficiencies. We demonstrate that in the case of InP/ZnS and InP/ZnSe QDs, a more pronounced oxidation concurs with a higher photoluminescence efficiency. This study suggests that a II-VI shell on a III-V core generates an interface prone to defects. The most efficient InP/ZnS or InP/ZnSe QDs are therefore made with an oxide buffer layer between the core and the shell: it passivates these interface defects but also results in a somewhat broader emission line width.
Address
Corporate Author Thesis
Publisher American Chemical Society Place of Publication Washington, D.C Editor
Language Wos 000447237800031 Publication Date 2018-09-12
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 74 Open Access OpenAccess
Notes ; The authors thank L. Biadala and C. Delerue for fruitful discussion. Z.H. acknowledges support by the European Commission via the Marie-Sklodowska Curie action Phonsi (H2020-MSCA-ITN-642656), by Research Foundation Flanders (Project 17006602), and by Ghent University (GOA No. 01G01513). Z.H., M.D.T., and D.D. acknowledge the Strategisch Initiatief Materialen in Vlaanderen of Agentschap Innoveren en Ondernemen (SIM VLAIO), vzw (SBO-QDOCCO, ICON-QUALIDI). This work was supported by the Universite Paul Sabatier, the Region Midi-Pyrenees, the CNRS, the Institut National des Sciences Appliquees of Toulouse, and the Agence Nationale pour la Recherche (Project ANR-13-IS10-0004-01). E.A.B. is grateful to Marie Curie Actions and Campus France for a PRESTIGE postdoc fellowship (FP7 /2007-2013) under REA Grant Agreement PCOFUND-GA-2013-609102. E.B. acknowledges financial support from Research Foundation Flanders (FWO). ; Approved Most recent IF: 9.466
Call Number UA @ lucian @ c:irua:154732UA @ admin @ c:irua:154732 Serial 5109
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Author Hollevoet, L.; Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A.; Martens, J.A.
Title Energy‐Efficient Small‐Scale Ammonia Synthesis Process with Plasma‐enabled Nitrogen Oxidation and Catalytic Reduction of Adsorbed NOx Type A1 Journal article
Year 2022 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Industrial ammonia production without CO2 emission and with low energy consumption is one of the technological grand challenges of this age. Current Haber-Bosch ammonia mass production processes work with a thermally activated iron catalyst needing high pressure. The need for large volumes of hydrogen gas and the continuous operation mode render electrification of Haber-Bosch plants difficult to achieve. Electrochemical solutions at low pressure and temperature are faced with the problematic inertness of the nitrogen molecule on electrodes. Direct reduction of N2 to ammonia is only possible with very reactive chemicals such as lithium metal, the regeneration of which is energy intensive. Here, the attractiveness of an oxidative route for N2 activation was presented. N2 conversion to NOx in a plasma reactor followed by reduction with H2 on a heterogeneous catalyst at low pressure could be an energy-efficient option for small-scale distributed ammonia production with renewable electricity and without intrinsic CO2 footprint.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000772893400001 Publication Date 2022-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.4 Times cited Open Access OpenAccess
Notes Vlaamse regering, HBC.2019.0108 ; Vlaamse regering; KU Leuven, C3/20/067 ; We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). J.A.M. © 2022 Wiley-VCH GmbH Approved Most recent IF: 8.4
Call Number PLASMANT @ plasmant @c:irua:187251 Serial 7054
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Author de Gryse, O.; Clauws, P.; Vanhellemont, J.; Lebedev, O.I.; van Landuyt, J.; Simoen, E.; Claeys, C.
Title Characterization of oxide precipitates in heavily B-doped silicon by infrared spectroscopy Type A1 Journal article
Year 2004 Publication Journal of the electrochemical society Abbreviated Journal J Electrochem Soc
Volume 151 Issue 9 Pages G598-G605
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Infrared absorption spectra of oxygen precipitates in boron-doped silicon with a boron concentration between 10(17) and 10(19) cm(-3) are analyzed, applying the spectral function representation of composite materials. The aspect ratio of the platelet precipitates is determined by transmission electron microscopy measurements. The analysis shows that in samples with moderate doping levels (<10(18) B cm(-3)) SiOγ precipitates are formed with the same composition as in the lightly doped case. In the heavily boron-doped (>10(18) cm(-3)) samples, however, the measured spectra of the precipitates are consistent with a mixture of SiO2 and B2O3, with a volume fraction of B2O3 as high as 0.41 in the most heavily doped case. (C) 2004 The Electrochemical Society.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000223622000072 Publication Date 2004-08-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0013-4651; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.259 Times cited 13 Open Access
Notes Fwo; Iuap P5/01 Approved Most recent IF: 3.259; 2004 IF: 2.356
Call Number UA @ lucian @ c:irua:103760 Serial 330
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Author Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D.
Title Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 28 Pages 15319-15328
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000672406800001 Publication Date 2021-06-23
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 Open Access OpenAccess
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:179809 Serial 7027
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Author Pop, N.; Pralong, V.; Caignaert, V.; Colin, J.F.; Malo, S.; Van Tendeloo, G.; Raveau, B.
Title Topotactic transformation of the cationic conductor Li4Mo5O17 into a rock salt type oxide Li12Mo5O17 Type A1 Journal article
Year 2009 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 21 Issue 14 Pages 3242-3250
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Intercalation of lithium in the ribbon structure Li4Mo5O17 has been achieved, using both electrochemistry and soft chemistry. The ab initio structure determination of the ¡°Mo−O¡± framework of Li12Mo5O17 shows that the [Mo5O17]¡Þ ribbons keep the same arrangement of edge sharing MoO6 octahedra and the same orientation as in the parent structure but that a topotactic antidistortion of the ribbons appears, as a result of the larger size of Mo4+ in ¡°Li12¡± compared to Mo6+ in ¡°Li4¡±. On the basis of bond valence calculations, it is observed that 12 octahedral sites are available for Li+ in the new structure so that an ordered hypothetical rock salt type structure can be proposed for Li12Mo5O17. After the first Li insertion, a stable reversible capacity of 100 mA¡¤h/g is maintained after 20 cycles. A complete structural reversibility leading back to the ribbon type Li4Mo5O17 structure is obtained using a very low rate of C/100. The exploration of the Li mobility in those oxides shows that Li4Mo5O17 is a cationic conductor with ¦Ò = 10−3.5 S/cm at 500 ¡ãC and Ea = 0.35 eV.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000268174400032 Publication Date 2009-06-24
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 18 Open Access
Notes Approved Most recent IF: 9.466; 2009 IF: 5.368
Call Number UA @ lucian @ c:irua:78285 Serial 3682
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Author O'Sullivan, M.; Hadermann, J.; Dyer, M.S.; Turner, S.; Alaria, J.; Manning, T.D.; Abakumov, A.M.; Claridge, J.B.; Rosseinsky, M.J.
Title Interface control by chemical and dimensional matching in an oxide heterostructure Type A1 Journal article
Year 2016 Publication Nature chemistry Abbreviated Journal Nat Chem
Volume 8 Issue 8 Pages 347-353
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Interfaces between different materials underpin both new scientific phenomena, such as the emergent behaviour at oxide interfaces, and key technologies, such as that of the transistor. Control of the interfaces between materials with the same crystal structures but different chemical compositions is possible in many materials classes, but less progress has been made for oxide materials with different crystal structures. We show that dynamical self-organization during growth can create a coherent interface between the perovskite and fluorite oxide structures, which are based on different structural motifs, if an appropriate choice of cations is made to enable this restructuring. The integration of calculation with experimental observation reveals that the interface differs from both the bulk components and identifies the chemical bonding requirements to connect distinct oxide structures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000372505500013 Publication Date 2016-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1755-4330; 1755-4349 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 25.87 Times cited 28 Open Access
Notes Approved Most recent IF: 25.87
Call Number UA @ lucian @ c:irua:133189 Serial 4199
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Author Spreitzer, M.; Egoavil, R.; Verbeeck, J.; Blank, D.H.A.; Rijnders, G.
Title Pulsed laser deposition of SrTiO3 on a H-terminated Si substrate Type A1 Journal article
Year 2013 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 1 Issue 34 Pages 5216-5222
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Interfacing oxides with silicon is a long-standing problem related to the integration of multifunctional oxides with semiconductor devices and the replacement of SiO2 with high-k gate oxides. In our study, pulsed laser deposition was used to prepare a SrTiO3 (STO) thin film on a H-terminated Si substrate. The main purpose of our work was to verify the ability of H-termination against the oxidation of Si during the PLD process and to analyze the resulting interfaces. In the first part of the study, the STO was deposited directly on the Si, leading to the formation of a preferentially textured STO film with a (100) orientation. In the second part, SrO was used as a buffer layer, which enabled the partial epitaxial growth of STO with STO(110)parallel to Si(100) and STO[001]parallel to Si[001]. The change in the growth direction induced by the application of a SrO buffer was governed by the formation of a SrO(111) intermediate layer and subsequently by the minimization of the lattice misfit between the STO and the SrO. Under the investigated conditions, approximately 10 nm thick interfacial layers formed between the STO and the Si due to reactions between the deposited material and the underlying H-terminated Si. In the case of direct STO deposition, SiOx formed at the interface with the silicon, while in the case when SrO was used as a buffer, strontium silicate grew directly on the silicon, which improves the growth quality of the uppermost STO.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000322911900005 Publication Date 2013-07-12
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 23 Open Access
Notes Ifox; Esteem2; Vortex; Countatoms; esteem2jra3 ECASJO; Approved Most recent IF: 5.256; 2013 IF: NA
Call Number UA @ lucian @ c:irua:110798UA @ admin @ c:irua:110798 Serial 2739
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Author Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A.
Title First-principles material modeling of solid-state electrolytes with the spinel structure Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000332395700048 Publication Date 2014-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 8 Open Access
Notes Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:128893 Serial 4520
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Author Mirbagheri, N.; Campos, R.; Ferapontova, E.E.
Title Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode Type A1 Journal article
Year 2021 Publication Chemelectrochem Abbreviated Journal Chemelectrochem
Volume 8 Issue 9 Pages 1632-1641
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (up) Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000664219100012 Publication Date 2021-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.136 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.136
Call Number UA @ admin @ c:irua:179719 Serial 7859
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Author Terzano, R.; Alfeld, M.; Janssens, K.; Vekemans, B.; Schoonjans, T.; Vincze, L.; Tomasi, N.; Pinton, R.; Cesco, S.
Title Spatially resolved (semi)quantitative determination of iron (Fe) in plants by means of synchrotron micro X-ray fluorescence Type A1 Journal article
Year 2013 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
Volume 405 Issue 10 Pages 3341-3350
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (up) Iron (Fe) is an essential element for plant growth and development; hence determining Fe distribution and concentration inside plant organs at the microscopic level is of great relevance to better understand its metabolism and bioavailability through the food chain. Among the available microanalytical techniques, synchrotron mu-XRF methods can provide a powerful and versatile array of analytical tools to study Fe distribution within plant samples. In the last years, the implementation of new algorithms and detection technologies has opened the way to more accurate (semi)quantitative analyses of complex matrices like plant materials. In this paper, for the first time the distribution of Fe within tomato roots has been imaged and quantified by means of confocal mu-XRF and exploiting a recently developed fundamental parameter-based algorithm. With this approach, Fe concentrations ranging from few hundreds of ppb to several hundreds of ppm can be determined at the microscopic level without cutting sections. Furthermore, Fe (semi)quantitative distribution maps were obtained for the first time by using two opposing detectors to collect simultaneously the XRF radiation emerging from both sides of an intact cucumber leaf.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000316338700033 Publication Date 2013-02-07
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 27 Open Access
Notes ; Research was supported by grants from Italian MIUR (FIRB-Programma “Futuro in Ricerca”) and Free University of Bolzano (TN5046 and TN5056). Synchrotron experiments at HASY-LAB were financially supported by the European Community Research Infrastructure Action under the FP6 “Structuring the European Research Area” Program I (Integrating Activity on Synchrotron and Free Electron Laser Science; project: contract RII3-CT-2004-506008). Matthias Alfeld receives a Ph.D. fellowship of the Research Foundation-Flanders (FWO). We thank Karen Rickers-Appel for her scientific and technical support in obtaining the experimental data at Beamline L (HASYLAB, DESY, Hamburg, Germany). ; Approved Most recent IF: 3.431; 2013 IF: 3.578
Call Number UA @ admin @ c:irua:108261 Serial 5838
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Author He, Z.; Maurice, J.-L.; Gohier, A.; Lee, C.S.; Pribat, D.; Cojocaru, C.S.
Title Iron catalysts for the growth of carbon nanofibers : Fe, Fe3C or both? Type A1 Journal article
Year 2011 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 23 Issue 24 Pages 5379-5387
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Iron is a widely used catalyst for the growth of carbon nanotubes (CNTs) or carbon nanofibers (CNFs) by catalytic chemical vapor deposition. However, both Fe and FeC compounds (generally, Fe3C) have been found to catalyze the growth of CNTs/CNFs, and a comparison study of their respective catalytic activities is still missing. Furthermore, the control of the crystal structure of iron-based catalysts, that is α-Fe or Fe3C, is still a challenge, which not only obscures our understanding of the growth mechanisms of CNTs/CNFs, but also complicates subsequent procedures, such as the removal of catalysts for better industrial applications. Here, we show a partial control of the phase of iron catalysts (α-Fe or Fe3C), obtained by varying the growth temperatures during the synthesis of carbon-based nanofibers/nanotubes in a plasma-enhanced chemical vapor deposition reactor. We also show that the structure of CNFs originating from Fe3C is bamboo-type, while that of CNFs originating from Fe is not. Moreover, we directly compare the growth rates of carbon-based nanofibers/nanotubes during the same experiments and find that CNFs/CNTs grown by α-Fe nanoparticles are longer than CNFs grown from Fe3C nanoparticles. The influence of the type of catalyst on the growth of CNFs is analyzed and the corresponding possible growth mechanisms, based on the different phases of the catalysts, are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000298197300014 Publication Date 2011-11-10
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 91 Open Access
Notes Approved Most recent IF: 9.466; 2011 IF: 7.286
Call Number UA @ lucian @ c:irua:94297 Serial 1748
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Author Filippousi, M.; Angelakeris, M.; Katsikini, M.; Paloura, E.; Efthimiopoulos, I.; Wang, Y.; Zamboulis, D.; Van Tendeloo, G.
Title Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles Type A1 Journal article
Year 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 118 Issue 29 Pages 16209-16217
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000339540700073 Publication Date 2014-07-04
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 47 Open Access
Notes European Research Council under the seventh Framework Program (FP7); ERC Grant No. 246791 – COUNTATOMS; IAP-AIP functional Supramolecular structure IUAP P7/05 Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number UA @ lucian @ c:irua:118129 Serial 3398
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