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Author Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. doi  openurl
  Title Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 21 Pages 12226-12232  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000651904600001 Publication Date 2021-04-30  
  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 Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:178378 Serial 7041  
Permanent link to this record
 

 
Author Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. url  doi
openurl 
  Title Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15216-15223  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000670553900001 Publication Date 2021-06-16  
  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:179827 Serial 7042  
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Author Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. pdf  doi
openurl 
  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 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 (up) 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 Sozen, Y.; Yagmurcukardes, M.; Sahin, H. doi  openurl
  Title Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 37 Pages 21307-21315  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000697364300001 Publication Date 2021-09-02  
  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 Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:181571 Serial 7044  
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Author Savina, A.A.; Saiutina, V.V.; Morozov, A.V.; Boev, A.O.; Aksyonov, D.A.; Dejoie, C.; Batuk, M.; Bals, S.; Hadermann, J.; Abakumov, A.M. pdf  doi
openurl 
  Title Chemistry, local molybdenum clustering, and electrochemistry in the Li2+xMo1-xO3 solid solutions Type A1 Journal article
  Year 2022 Publication Inorganic chemistry Abbreviated Journal Inorg Chem  
  Volume 61 Issue 14 Pages 5637-5652  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000789034200023 Publication Date 2022-04-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited 3 Open Access Not_Open_Access  
  Notes The authors acknowledge Russian Science Foundation (grant 20-43-01012) and Research Foundation Flanders (FWO Vlaanderen, project number G0F1320N) for financial support. The authors are grateful to AICF of Skoltech for providing access to electron microscopy equipment. The authors are grateful to Prof. G. Van Tendeloo for discussing the results. Approved Most recent IF: 4.6  
  Call Number UA @ admin @ c:irua:188631 Serial 7079  
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Author Otero-Martinez, C.; Imran, M.; Schrenker, N.J.; Ye, J.; Ji, K.; Rao, A.; Stranks, S.D.; Hoye, R.L.Z.; Bals, S.; Manna, L.; Perez-Juste, J.; Polavarapu, L. url  doi
openurl 
  Title Fast A-site cation cross-exchange at room temperature : single-to double- and triple-cation halide perovskite nanocrystals Type A1 Journal article
  Year 2022 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit  
  Volume 61 Issue 34 Pages e202205617-11  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We report here fast A-site cation cross-exchange between APbX(3) perovskite nanocrystals (NCs) made of different A-cations (Cs (cesium), FA (formamidinium), and MA (methylammonium)) at room temperature. Surprisingly, the A-cation cross-exchange proceeds as fast as the halide (X=Cl, Br, or I) exchange with the help of free A-oleate complexes present in the freshly prepared colloidal perovskite NC solutions. This enabled the preparation of double (MACs, MAFA, CsFA)- and triple (MACsFA)-cation perovskite NCs with an optical band gap that is finely tunable by their A-site composition. The optical spectroscopy together with structural analysis using XRD and atomically resolved high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and integrated differential phase contrast (iDPC) STEM indicates the homogeneous distribution of different cations in the mixed perovskite NC lattice. Unlike halide ions, the A-cations do not phase-segregate under light illumination.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000823857300001 Publication Date 2022-06-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 16.6 Times cited 28 Open Access OpenAccess  
  Notes L.P. acknowledges the support from the Spanish Ministerio de Ciencia e Innovacion through Ramon y Cajal grant (RYC2018-026103-I) and the Spanish State Research Agency (Grant No. PID2020-117371RA-I00), the grant from the Xunta de Galicia (ED431F2021/05). N.J.S. acknowledges financial support from the Research Foundation-Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). S.B. thanks the financial support of the European Research Council (ERC-CoG-2019815128) and of the European Commission (EUSMI, Grant 731019). R.L.Z.H. thanks the Royal Academy of Engineering through the Research Fellowships scheme (No.: RF\201718\1701). S.D.S. and K.J. acknowledge the Royal Society for funding. S.D.S. acknowledges the Royal Society and Tata Group (UF150033). The work has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation programme (HYPERION -grant agreement no. 756962). The authors acknowledge the Engineering and Physical Sciences Research Council (EPSRC) for funding (EP/R023980/1). M.I. and L.M. acknowledge financial support from the Italian Ministry of University and Research (MIUR) through the Flag-Era JTC2019 project “Solution-Processed Perovskite/Graphene Nanocomposites for Self-Powered Gas Sensors” (PeroGaS). The authors acknowledge the Universidade de Vigo/CISUG for open access funding. Approved Most recent IF: 16.6  
  Call Number UA @ admin @ c:irua:189675 Serial 7083  
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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. pdf  doi
openurl 
  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 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 (up) 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 Perreault, P.; Kummamuru, N.B.; Gonzalez Quiroga, A.; Lenaerts, S. pdf  url
doi  openurl
  Title CO2 capture initiatives : are governments, society, industry and the financial sector ready? Type A1 Journal article
  Year 2022 Publication Current Opinion in Chemical Engineering Abbreviated Journal Curr Opin Chem Eng  
  Volume 38 Issue Pages 100874  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract The deployment of CCUS plants does not match the enormous requirements to meet the CO2 emission reductions fixed during the Paris agreement, and we must ask ourselves what is refraining the technology deployment, especially in light of the recent high CO2 prices. Owing to the higher costs than their fossil counterparts, Carbon Capture & Utilization represents a long-term solution. In addition to a gigantic scale-up effort even for the most mature Carbon Capture & Storage (CCS) technologies, various factors are responsible for the slow roll-out of CCS projects. Luckily, the financial sector and governments are playing their role. Support from the public is however key, and an open communication is required to convert social tolerance into social acceptance.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000885329800001 Publication Date 2022-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2211-3398 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.6 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 6.6  
  Call Number UA @ admin @ c:irua:191272 Serial 7137  
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Author Gestels, A.; Van der Snickt, G.; Caen, J.; Nuyts, G.; Legrand, S.; Vanmeert, F.; Detry, F.; Janssens, K.; Steenackers, G. pdf  url
doi  openurl
  Title Combined MA-XRF, MA-XRPD and SEM-EDX analysis of a medieval stained-glass panel formerly from Notre Dame, Paris reveals its material history Type A1 Journal article
  Year 2022 Publication Microchemical journal Abbreviated Journal Microchem J  
  Volume 177 Issue Pages 107304  
  Keywords A1 Journal article; Engineering sciences. Technology; Art; Antwerp Cultural Heritage Sciences (ARCHES); Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract As part of its conservation-restoration, the 13th century stained-glass panel ‘the Annunciation’, was examined at the micro- and macro level. This window, since 1898 in the collection of the Museum Mayer Van den Bergh (Antwerp, B), was formerly a part of the southern Rose window of the Notre Dame Cathedral (Paris, F). The insigths emerging from a first phase of the analysis, comprising non-invasive analysis techniques such as optical microscopy combined with macroscopic X-ray fluorescence (MA-XRF) and X-ray diffraction (MA-XRPD) mapping, were used to select sampling positions for the second phase of investigation that involved micro-invasive analysis, namely scanning-electron microscopy coupled to energy-dispersive X-ray analysis (SEM-EDX). The aim of the investigation was fourfold: (1) to assess the applicability of MA-XRF scanning for the characterisation of stained glass windows prior to any conservation or restoration procedure, (2) to assess the applicability of MA-XRPD scanning to identify the degradation products formed on the surface of stained glass windows, (3) to establish a method to limit the set of sampled glass fragments taken from a glass panel for quantititive analysis while maintaining sufficient representativeness and (4) to distinguish the original glass panes and grisaille paint from non-original glass panes that were inserted during various past interventions. Most of the panes in this window proved to consist of medieval potash glass, consistent with the 13th c. origin of the window while a limited number of panes were identified as non-original infills, with divergent glass compositional types and/or colorants. Most panes derive their color from the pot metal glass (i.e. homogenously colored) they were made of. Some of the panes that originally had a red flashed layer on their surface, completely or partially lost this layer due to weathering. Three main compositional glass families with similar color could be defined. With the exception of the yellow and orange panes, the chromophoric elements responsible for the dark(er) and light(er) blue (Co), green (Cu), purple (Mn) and red colors (Cu) were identified. Two different grisaille paints were encountered, part of which were restored during the 19th century. On the basis of this information, all missing pieces were replaced by glass panes with appropriate colors and the panel could be successfully conserved to its former glory. On the surface of several panes, typical glass degradation products such as calcite, syngenite and gypsum were identified, together with lead based degradation products such as anglesite and palmierite. In addition, the presence of hematite and melanotekite in the grisailles was observed; also the presence of Zn, uncorrelated to Cu, in the grissailes on the right side of the window became apparent.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000850000900001 Publication Date 2022-02-22  
  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 4.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.8  
  Call Number UA @ admin @ c:irua:187493 Serial 7138  
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Author Neven, L.; Barich, H.; Ching, H.Y.V.; Khan, S.U.; Colomier, C.; Patel, H.H.; Gorun, S.M.; Verbruggen, S.; Van Doorslaer, S.; De Wael, K. pdf  url
doi  openurl
  Title Correlation between the fluorination degree of perfluorinated zinc phthalocyanines, their singlet oxygen generation ability, and their photoelectrochemical response for phenol sensing Type A1 Journal article
  Year 2022 Publication Analytical chemistry Abbreviated Journal Anal Chem  
  Volume 94 Issue 13 Pages 5221-5230  
  Keywords A1 Journal article; Organic synthesis (ORSY); Sustainable Energy, Air and Water Technology (DuEL); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Electron-withdrawing perfluoroalkyl peripheral groups grafted on phthalocyanine (Pc) macrocycles improve their single-site isolation, solubility, and resistance to self-oxidation, all beneficial features for catalytic applications. A high degree of fluorination also enhances the reducibility of Pcs and could alter their singlet oxygen (1O2) photoproduction. The ethanol/toluene 20:80 vol % solvent mixture was found to dissolve perfluorinated FnPcZn complexes, n = 16, 52, and 64, and minimize the aggregation of the sterically unencumbered F16PcZn. The 1O2 production ability of FnPcZn complexes was examined using 9,10-dimethylanthracene (DMA) and 2,2,6,6-tetramethylpiperidine (TEMP) in combination with UV–vis and electron paramagnetic resonance (EPR) spectroscopy, respectively. While the photoreduction of F52PcZn and F64PcZn in the presence of redox-active TEMP lowered 1O2 production, DMA was a suitable 1O2 trap for ranking the complexes. The solution reactivity was complemented by solid-state studies via the construction of photoelectrochemical sensors based on TiO2-supported FnPcZn, FnPcZn|TiO2. Phenol photo-oxidation by 1O2, followed by its electrochemical reduction, defines a redox cycle, the 1O2 production having been found to depend on the value of n and structural features of the supported complexes. Consistent with solution studies, F52PcZn was found to be the most efficient 1O2 generator. The insights on reactivity testing and structural–activity relationships obtained may be useful for designing efficient and robust sensors and for other 1O2-related applications of FnPcZn.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000786254500002 Publication Date 2022-03-22  
  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 7.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 7.4  
  Call Number UA @ admin @ c:irua:187522 Serial 7141  
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Author Girard-Sahun, F.; Lefrancois, P.; Badets, V.; Arbault, S.; Clement, F. pdf  url
doi  openurl
  Title Direct sensing of superoxide and its relatives reactive oxygen and nitrogen species in phosphate buffers during cold atmospheric plasmas exposures Type A1 Journal article
  Year 2022 Publication Analytical Chemistry Abbreviated Journal Anal Chem  
  Volume 94 Issue 14 Pages 5555-5565  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This study aims at sensing in situ reactive oxygen and nitrogen species (RONS) and specifically superoxide anion (O-2(center dot-)) in aqueous buffer solutions exposed to cold atmospheric plasmas (CAPs). CAPs were generated by ionizing He gas shielded with variable N-2/O-2 mixtures. Thanks to ultramicroelectrodes protected against the high electric fields transported by the ionization waves of CAPs, the production of superoxide and several RONS was electrochemically directly detected in liquids during their plasma exposure. Complementarily, optical emissive spectroscopy (OES) was used to study the plasma phase composition and its correlation with the chemistry in the exposed liquid. The specific production of O-2(center dot-), a biologically reactive redox species, was analyzed by cyclic voltammetry (CV), in both alkaline (pH 11), where the species is fairly stable, and physiological (pH 7.4) conditions, where it is unstable. To understand its generation with respect to the plasma chemistry, we varied the shielding gas composition of CAPs to directly impact on the RONS composition at the plasma-liquid interface. We observed that the production and accumulation of RONS in liquids, including O(2)(center dot-)depends on the plasma composition, with N-2-based shieldings providing the highest superoxide concentrations (few 10s of micromolar at most) and of its derivatives (hundreds of micromolar). In situ spectroscopic and electrochemical analyses provide a high resolution kinetic and quantitative understanding of the interactions between CAPs and physiological solutions for biomedical applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000805334400013 Publication Date 2022-03-28  
  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  
  Impact Factor 7.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 7.4  
  Call Number UA @ admin @ c:irua:189093 Serial 7143  
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Author Pattyn, C.; Maira, N.; Buddhadasa, M.; Vervloessem, E.; Iseni, S.; Roy, N.C.; Remy, A.; Delplancke, M.-P.; De Geyter, N.; Reniers, F. url  doi
openurl 
  Title Disproportionation of nitrogen induced by DC plasma-driven electrolysis in a nitrogen atmosphere Type A1 Journal article
  Year 2022 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 24 Issue 18 Pages 7100-7112  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Nitrogen disproportionation i.e. its simultaneous conversion to compounds of higher (NOx) and lower (NH3) oxidation states in a N-2 DC plasma-driven electrolysis process with a plasma cathode is investigated. This type of plasma-liquid interaction exhibits a growing interest for many applications, in particular nitrogen fixation where it represents a green alternative to the Haber-Bosch process. Optical emission spectroscopy, FTIR and electrochemical sensing systems are used to characterize the gas phase physico-chemistry while the liquid phase is analyzed via ionic chromatography and colorimetric assays. Experiments suggest that lowering the discharge current enhances nitrogen reduction and facilitates the transfer of nitrogen compounds to the liquid phase. Large amounts of water vapor appear to impact the gas discharge physico-chemistry and to favor the vibrational excitation of N-2, a key parameter for an energy-efficient nitrogen fixation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000847733600001 Publication Date 2022-08-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.8  
  Call Number UA @ admin @ c:irua:190655 Serial 7145  
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Author Nematollahi, P.; Neyts, E.C. pdf  url
doi  openurl
  Title Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction Type A1 Journal article
  Year 2022 Publication Journal Of Physical Chemistry A Abbreviated Journal J Phys Chem A  
  Volume 126 Issue 20 Pages 3080-3089  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000804119800003 Publication Date 2022-05-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1089-5639; 1520-5215 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.9  
  Call Number UA @ admin @ c:irua:189023 Serial 7146  
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Author Barich, H.; Cánovas, R.; De Wael, K. pdf  url
doi  openurl
  Title Electrochemical identification of hazardous phenols and their complex mixtures in real samples using unmodified screen-printed electrodes Type A1 Journal article
  Year 2022 Publication Journal of electroanalytical chemistry : an international journal devoted to all aspects of electrode kynetics, interfacial structure, properties of electrolytes, colloid and biological electrochemistry. Abbreviated Journal J Electroanal Chem  
  Volume 904 Issue Pages 115878  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract The electrochemical behavior of some of the most relevant endocrine-disrupting phenols using unmodified carbon screen-printed electrodes (SPEs) is described for the first time. Experiments were made to assess the electrochemical behavior of phenol (PHOH), pentachlorophenol (PCP), 4-tert octylphenol (OP) and bisphenol A (BPA) and their determination in the most favorable conditions, using voltammetric methods such as cyclic voltammetry (CV), linear sweep voltammetry (LSV) and square wave voltammetry (SWV) in Britton Robinson (BR) buffer. Further, the usefulness of the electrochemical approach was validated with real samples from a local river and was compared to commercial phenols test kit, which is commonly used for on-site screening in industrial streams and wastewaters. Finally, the approach was compared with a lab-bench standard method using real samples, i.e., high-performance liquid chromatography with a photodiode array detector (HPLC-DAD).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000741151200005 Publication Date 2021-11-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1572-6657; 1873-2569 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.5  
  Call Number UA @ admin @ c:irua:184384 Serial 7150  
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Author Van Winckel, T.; Ngo, N.; Sturm, B.; Al-Omari, A.; Wett, B.; Bott, C.; Vlaeminck, S.E.; De Clippeleir, H. pdf  url
doi  openurl
  Title Enhancing bioflocculation in high-rate activated sludge improves effluent quality yet increases sensitivity to surface overflow rate Type A1 Journal article
  Year 2022 Publication Chemosphere Abbreviated Journal Chemosphere  
  Volume 308 Issue 2 Pages 136294-11  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract High-rate activated sludge (HRAS) relies on good bioflocculation and subsequent solid-liquid separation to maximize the capture of organics. However, full-scale applications often suffer from poor and unpredictable effluent suspended solids (ESS). While the biological aspects of bioflocculation are thoroughly investigated, the effects of fines (settling velocity < 0.6 m3/m2/h), shear and surface overflow rate (SOR) are unclear. This work tackled the impact of fines, shear, and SOR on the ESS in absence of settleable influent solids. This was assessed on a full-scale HRAS step-feed (SF) and pilot-scale HRAS contact-stabilization (CS) configuration using batch settling tests, controlled clarifier experiments, and continuous operation of reactors. Fines contributed up to 25% of the ESS in the full-scale SF configuration. ESS decreased up to 30 mg TSS/L when bioflocculation was enhanced with the CS configuration. The feast-famine regime applied in CS promoted the production of high-quality extracellular polymeric substances (EPS). However, this resulted in a narrow and unfavorable settling velocity distribution, with 50% ± 5% of the sludge mass settling between 0.6 and 1.5 m3/m2/h, thus increasing sensitivity towards SOR changes. A low shear environment (20 s−1) before the clarifier for at least one min was enough to ensure the best possible settling velocity distribution, regardless of prior shear conditions. Overall, this paper provides a more complete view on the drivers of ESS in HRAS systems, creating the foundation for the design of effective HRAS clarifiers. Tangible recommendations are given on how to manage fines and establish the optimal settling velocity of the sludge.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000863979600006 Publication Date 2022-09-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 8.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 8.8  
  Call Number UA @ admin @ c:irua:190187 Serial 7154  
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Author Van Hoecke, L.; Boeye, D.; Gonzalez‐Quiroga, A.; Patience, G.S.; Perreault, P. pdf  url
doi  openurl
  Title Experimental methods in chemical engineering : computational fluid dynamics/finite volume method–CFD/FVM Type A1 Journal article
  Year 2022 Publication The Canadian journal of chemical engineering Abbreviated Journal Can J Chem Eng  
  Volume Issue Pages 1-17  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Computational fluid dynamics (CFD) applies numerical methods to solve transport phenomena problems. These include, for example, problems related to fluid flow comprising the Navier--Stokes transport equations for either compressible or incompressible fluids together with turbulence models and continuity equations for single and multi-component (reacting and inert) systems. The design space is first segmented into discrete volume elements (meshing). The finite volume method, the subject of this article, discretizes the equations in time and space to produce a set of non-linear algebraic expressions that are assigned to each volume element-cell. The system of equations is solved iteratively with algorithms like the semi-implicit method for pressure-linked equations (SIMPLE) and the pressure implicit splitting of operators (PISO). CFD is especially useful for testing multiple design elements because it is often faster and cheaper than experiments. The downside is that this numerical method is based on models that require validation to check their accuracy. According to a bibliometric analysis, the broad research domains in chemical engineering include: (1) dynamics and CFD-DEM (2) fluid flow, heat transfer and turbulence, (3) mass transfer and combustion, (4) ventilation and environment, and (5) design and optimization. Here, we review the basic theoretical concepts of CFD and illustrate how to set up a problem in the open-source software OpenFOAM to isomerize n-butane to i-butane in a notched reactor under turbulent conditions. We simulated the problem with 1000, 4000, and 16000 cells. According to the Richardson extrapolation, the simulation underestimates the adiabatic temperature rise by 7% with 16000 cells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000859840100001 Publication Date 2022-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-4034; 1939-019x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.1 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.1  
  Call Number UA @ admin @ c:irua:189284 Serial 7160  
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Author Demirkol, Ö.; Sevik, C.; Demiroğlu, I. url  doi
openurl 
  Title First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue 12 Pages 7430-7441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000766791000001 Publication Date 2022-02-23  
  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 3.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:187184 Serial 7164  
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Author Lang, X.; Ouyang, Y.; Vandewalle, L.A.; Goshayeshi, B.; Chen, S.; Madanikashani, S.; Perreault, P.; Van Geem, K.M.; van Geem, K.M. pdf  url
doi  openurl
  Title Gas-solid hydrodynamics in a stator-rotor vortex chamber reactor Type A1 Journal article
  Year 2022 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 446 Issue 5 Pages 137323-12  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract The gas-solid vortex reactor (GSVR) has enormous process intensification potential. However the huge gas consumption can be a serious disadvantage for the GSVR in some applications such as fast pyrolysis. In this work, we demonstrate a recent novel design, where a stator-rotor vortex chamber (STARVOC) is driven by the fluid's kinetic energy, to decouple the solids bed rotation and gas. Gas-solid fluidization by using air and monosized aluminum balls was performed to investigate the hydrodynamics. A constructed fluidization flow regime map for a fixed solids loading of 100 g shows that the bed can only be fluidized for a rotation speed between 200 and 400 RPM. Below 200 RPM, particles settle down on the bottom plate and cannot form a stable bed due to inertia and friction. Above 400 RPM, the bed cannot be fluidized with superficial velocities up to 1.8 m/s (air flow rate of 90 Nm(3)/h). The bed thickness shows some non-uniformities, being smaller at the top of the bed than at the bottom counterpart. However by increasing the air flow rate or rotation speed the axial nonuniformity can be resolved. The bed pressure drop first increases with increasing gas flow rate and then levels off, showing similar characteristics as conventional fluidized beds. Theoretical pressure drops calculated from mathematical models such as Kao et al. model agree well with experimental measurements. Particle velocity discrepancies between the top and bottom particles reveal that the impact of gravity cannot be completely neglected. Design guidelines and possible applications for further development of STARVOC concept are proposed based on fundamental data provided in this work.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000833418100006 Publication Date 2022-06-01  
  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 15.1 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 15.1  
  Call Number UA @ admin @ c:irua:189283 Serial 7167  
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Author Lopez-Garcia, C.; Canossa, S.; Hadermann, J.; Gorni, G.; Oropeza, F.E.; de la Pena O'Shea, V.A.; Iglesias, M.; Monge, M.A.; Gutierrez-Puebla, E.; Gandara, F. url  doi
openurl 
  Title Heterometallic molecular complexes act as messenger building units to encode desired metal-atom combinations to multivariate metal-organic frameworks Type A1 Journal article
  Year 2022 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 144 Issue 36 Pages 16262-16266  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A novel synthetic approach is described for the targeted preparation of multivariate metal-organic frameworks (MTV-MOFs) with specific combinations of metal elements. This methodology is based on the use of molecular complexes that already comprise desired metal-atom combinations, as building units for the MTV-MOF synthesis. These units are transformed into the MOF structural constituents through a ligand/linker exchange process that involves structural modifications while preserving their origina l l y encoded atomic combination. Thus, through the use of heterometalli c ring-shaped molecules combining gallium and nickel or cobalt, we have obtained MOFs with identical combinations of the metal elements, now incorporated in the rod-shaped secondary building unit, as confirmed with a combination of X-ray and electron diffraction, electron microscopy, and X-ray absorption spectroscopy techniques.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000841435900001 Publication Date 2022-08-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 15  
  Call Number UA @ admin @ c:irua:190023 Serial 7169  
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Author Khan, S.U.; Trashin, S.; Beltran, V.; Korostei, Y.S.; Pelmus, M.; Gorun, S.M.; Dubinina, T., V.; Verbruggen, S.W.; De Wael, K. pdf  url
doi  openurl
  Title Photoelectrochemical behavior of phthalocyanine-sensitized TiO₂ in the presence of electron-shuttling mediators Type A1 Journal article
  Year 2022 Publication Analytical chemistry Abbreviated Journal Anal Chem  
  Volume 94 Issue 37 Pages 12723-12731  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Dye-sensitized TiO(2 )has found many applications for dye sensitized solar cells (DSSC), solar-to-chemical energy conversion, water/air purification systems, and (electro)chemical sensors. We report an electrochemical system for testing dye-sensitized materials that can be utilized in photoelectrochemical (PEC) sensors and energy conversion. Unlike related systems, the reported system does not require a direct electron transfer from semiconductors to electrodes. Rather, it relies on electron shuttling by redox mediators. A range of model photocatalytic materials were prepared using three different TiO2 materials (P25, P90, and PC500) and three sterically hindered phthalocyanines (Pcs) with electron-rich tert-butyl substituents (t-Bu4PcZn, t-Bu4PcAlCl, and t-Bu4PcH2). The materials were compared with previously developed TiO(2 )modified by electron-deficient, also sterically hindered fluorinated phthalocyanine F64PcZn, a singlet oxygen (O-1(2)) producer, as well as its metal-free derivative, F64PcH2. The PEC activity depended on the redox mediator, as well as the type of TiO2 and Pc. By comparing the responses of one-electron shuttles, such as K4Fe(CN)(4), and O-1(2)-reactive electron shuttles, such as phenol, it is possible to reveal the action mechanism of the supported photosensitizers, while the overall activity can be assessed using hydroquinone. t-Bu4PcAlCl showed significantly lower blank responses and higher specific responses toward chlorophenols compared to t-Bu4PcZn due to the electron-withdrawing effect of the Al3+ metal center. The combination of reactivity insights and the need for only microgram amounts of sensing materials renders the reported system advantageous for practical applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000855284300001 Publication Date 2022-09-12  
  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 7.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 7.4  
  Call Number UA @ admin @ c:irua:190602 Serial 7190  
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Author Dingenen, F.; Borah, R.; Ninakanti, R.; Verbruggen, S.W. url  doi
openurl 
  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 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 (up) 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 Sheath, B.C.; Xu, X.; Manuel, P.; Hadermann, J.; Batuk, M.; O'Sullivan, J.; Bonilla, R.S.; Clarke, S.J. url  doi
openurl 
  Title Structures and magnetic ordering in layered Cr oxide arsenides Sr₂CrO₂Cr₂OAs₂ and Sr₂CrO₃CrAs Type A1 Journal article
  Year 2022 Publication Inorganic chemistry Abbreviated Journal Inorg Chem  
  Volume 61 Issue 31 Pages 10-12385  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Two novel chromium oxide arsenide materials have been synthesized, Sr2CrO2Cr2OAs2 (i.e., Sr2Cr3As2O3) and Sr2CrO3CrAs (i.e., Sr2Cr2AsO3), both of which contain chromium ions in two distinct layers. Sr2CrO2Cr2OAs2 was targeted following electron microscopy measurements on a related phase. It crystallizes in the space group P4/mmm and accommodates distorted CrO4As2 octahedra containing Cr2+ and distorted CrO(2)As(4 )octahedra containing Cr3+. In contrast, Sr2CrO3CrAs incorporates Cr3+ in CrO5 square-pyramidal coordination in [Sr2CrO3](+) layers and Cr2+ ions in CrAs(4 )tetrahedra in [CrAs](-) layers and crystallizes in the space group P4/nmm. Powder neutron diffraction data reveal antiferromagnetic ordering in both compounds. In Sr2CrO3CrAs the Cr2+ moments in the [CrAs](-) layers exhibit long-range ordering, while the Cr3+ moments in the [Sr2CrO3](+) layers only exhibit short-range ordering. However, in Sr2CrO2Cr2OAs2, both the Cr(2+ )moments in the CrO4As2 environments and the Cr3+ moments in the CrO2As4 polyhedra are long-range-ordered below 530(10) K. Above this temperature, only the Cr3+ moments are ordered with a Neel temperature slightly in excess of 600 K. A subtle structural change is evident in Sr2CrO2Cr2OAs2 below the magnetic ordering transitions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000841943600001 Publication Date 2022-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.6  
  Call Number UA @ admin @ c:irua:190007 Serial 7215  
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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. url  doi
openurl 
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  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 Bal, K.M.; Neyts, E.C. url  doi
openurl 
  Title Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory Type A1 Journal article
  Year 2022 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 157 Issue 18 Pages 184113-10  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000885260600002 Publication Date 2022-11-14  
  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 4.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.4  
  Call Number UA @ admin @ c:irua:192076 Serial 7266  
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Author Nematollahi, P.; Neyts, E.C. pdf  url
doi  openurl
  Title Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies Type A1 Journal article
  Year 2022 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 126 Issue 34 Pages 14460-14469  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000859545200001 Publication Date 2022-08-17  
  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  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:191469 Serial 7268  
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Author Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. pdf  doi
openurl 
  Title High-throughput analysis of tetragonal transition metal Xenes Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue 48 Pages 29406-29412  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000892446100001 Publication Date 2022-11-30  
  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 3.3 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:192762 Serial 7310  
Permanent link to this record
 

 
Author dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. pdf  doi
openurl 
  Title Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging Type A1 Journal article
  Year 2022 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 126 Issue 45 Pages 19519-19531  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000883021700001 Publication Date 2022-11-04  
  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 3.7 Times cited 10 Open Access Not_Open_Access  
  Notes The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . Approved Most recent IF: 3.7  
  Call Number UA @ admin @ c:irua:192104 Serial 7311  
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Author Segura, P.C.; De Meur, Q.; Alloul, A.; Tanghe, A.; Onderwater, R.; Vlaeminck, S.E.; Vande Wouwer, A.; Wattiez, R.; Dewasme, L.; Leroy, B. pdf  url
doi  openurl
  Title Preferential photoassimilation of volatile fatty acids by purple non-sulfur bacteria : experimental kinetics and dynamic modelling Type A1 Journal article
  Year 2022 Publication Biochemical engineering journal Abbreviated Journal Biochem Eng J  
  Volume 186 Issue Pages 108547-10  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Purple non-sulfur bacteria (PNSB) are known for their metabolic versatility and thrive as anoxygenic photoheterotrophs. In environmental engineering and resource recovery, cells would grow on mixtures of volatile fatty acids (VFA) generated by anaerobic fermentation of waste streams. In this study, we aim to better understand the behavior of Rhodospirillum rubrum, a model PNSB species, grown using multiple VFA as carbon sources. We highlighted that assimilation of individual VFA follows a sequential pattern. Based on observations in other PNSB, this seems to be specific to isocitrate lyase-lacking organisms. We hypothesized that the inhibition phenomenon could be due to the regulation of the metabolic fluxes in the substrate cycle between acetoacetyl-CoA and crotonyl-CoA. Developed macroscopic dynamic models showed a good predictive capability for substrate competition for every VFA mixture containing acetate, propionate, and/or butyrate. These novel insights provide valuable input for better design and operation of PNSB-based waste treatment solutions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000891992900005 Publication Date 2022-07-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1369-703x; 1873-295x ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.9  
  Call Number UA @ admin @ c:irua:192741 Serial 7332  
Permanent link to this record
 

 
Author Le, T.-S.; Nguyen, P.-D.; Ngo, H.H.; Bui, X.-T.; Dang, B.-T.; Diels, L.; Bui, H.-H.; Nguyen, M.-T.; Le Quang, D.-T. pdf  doi
openurl 
  Title Two-stage anaerobic membrane bioreactor for co-treatment of food waste and kitchen wastewater for biogas production and nutrients recovery Type A1 Journal article
  Year 2022 Publication Chemosphere Abbreviated Journal Chemosphere  
  Volume 309 Issue 1 Pages 136537-136539  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Co-digestion of organic waste and wastewater is receiving increased attention as a plausible waste management approach toward energy recovery. However, traditional anaerobic processes for co-digestion are particularly susceptible to severe organic loading rates (OLRs) under long-term treatment. To enhance technological feasi-bility, this work presented a two-stage Anaerobic Membrane Bioreactor (2 S-AnMBR) composed of a hydrolysis reactor (HR) followed by an anaerobic membrane bioreactor (AnMBR) for long-term co-digestion of food waste and kitchen wastewater. The OLRs were expanded from 4.5, 5.6, and 6.9 kg COD m- 3 d-1 to optimize biogas yield, nitrogen recovery, and membrane fouling at ambient temperatures of 25-32 degrees C. Results showed that specific methane production of UASB was 249 +/- 7 L CH4 kg-1 CODremoved at the OLR of 6.9 kg TCOD m- 3 d-1. Total Chemical Oxygen Demand (TCOD) loss by hydrolysis was 21.6% of the input TCOD load at the hydraulic retention time (HRT) of 2 days. However, low total volatile fatty acid concentrations were found in the AnMBR, indicating that a sufficiently high hydrolysis efficiency could be accomplished with a short HRT. Furthermore, using AnMBR structure consisting of an Upflow Anaerobic Sludge Blanket Reactor (UASB) followed by a side -stream ultrafiltration membrane alleviated cake membrane fouling. The wasted digestate from the AnMBR comprised 42-47% Total Kjeldahl Nitrogen (TKN) and 57-68% total phosphorous loading, making it suitable for use in soil amendments or fertilizers. Finally, the predominance of fine particles (D10 = 0.8 mu m) in the ultra -filtration membrane housing (UFMH) could lead to a faster increase in trans-membrane pressure during the filtration process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000866470600004 Publication Date 2022-09-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.8 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 8.8  
  Call Number UA @ admin @ c:irua:191557 Serial 7347  
Permanent link to this record
 

 
Author Zhang, Y.; Sahoo, P.K.; Ren, P.; Qin, Y.; Cauwenbergh, R.; Nimmegeers, P.; Gandhi, S.R.; Van Passel, S.; Guidetti, A.; Das, S. url  doi
openurl 
  Title Transition metal-free approach for the late-stage benzylic C(sp3)-H etherifications and esterifications Type A1 Journal article
  Year 2022 Publication Chemical Communications Abbreviated Journal Chem Commun  
  Volume 58 Issue 81 Pages 11454-11457  
  Keywords A1 Journal article; Engineering Management (ENM); Organic synthesis (ORSY); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)  
  Abstract Herein, we report a transition metal-free approach for the regioselective functionalisation of benzylic C(sp3)-H bonds using alcohols and carboxylic acids as the nucleophiles. This approach provides a straightforward route for the synthesis of various benzylic ethers and esters to provide a wide generality of this system. Expediently, twelve pharmaceutically relevant compounds have been synthesized using this strategy.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (up) Editor  
  Language Wos 000857171200001 Publication Date 2022-09-05  
  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 4.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.9  
  Call Number UA @ admin @ c:irua:190191 Serial 7372  
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