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Author Tampieri, F.; Espona-Noguera, A.; Labay, C.; Ginebra, M.-P.; Yusupov, M.; Bogaerts, A.; Canal, C. pdf  url
doi  openurl
  Title Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate Type A1 Journal Article
  Year 2023 Publication Biomaterials Science Abbreviated Journal  
  Volume Issue Pages  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract In the last decades, non-thermal plasma has been extensively investigated as a relevant tool for various biomedical applications, ranging from tissue decontamination to regeneration and from skin treatment to tumor therapies. This high versatility is due to the different kinds and amount of reactive oxygen and nitrogen species that can be generated during a plasma treatment and put in contact with the biological target. Some recent studies report that solutions of biopolymers with the ability to generate hydrogels, when treated with plasma, can enhance the generation of reactive species and influence their stability, resulting thus in the ideal media for indirect treatments of biological targets. The direct effects of the plasma treatment on the structure of biopolymers in water solution, as well as the chemical mechanisms responsible for the enhanced generation of RONS, are not yet fully understood. In this study, we aim at filling this gap by investigating, on the one hand, the nature and extent of the modifications induced by plasma treatment in alginate solutions, and, on the other hand, at using this information to explain the mechanisms responsible for the enhanced generation of reactive species as a consequence of the treatment. The approach we use is twofold: (i) investigating the effects of plasma treatment on alginate solutions, by size exclusion chromatography, rheology and scanning electron microscopy and (ii) study of a molecular model (glucuronate) sharing its chemical structure, by chromatography coupled with mass spectrometry and by molecular dynamics simulations. Our results point out the active role of the biopolymer chemistry during direct plasma treatment. Short-lived reactive species, such as OH radicals and O atoms, can modify the polymer structure, affecting its functional groups and causing partial fragmentation. Some of these chemical modifications, like the generation of organic peroxide, are likely responsible for the secondary generation of long-lived reactive species such as hydrogen peroxide and nitrite ions. This is relevant in view of using biocompatible hydrogels as vehicles for storage and delivery reactive species for targeted therapies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000973699000001 Publication Date 2023-04-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2047-4830 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.6 Times cited Open Access Not_Open_Access  
  Notes Agència de Gestió d’Ajuts Universitaris i de Recerca, SGR2022-1368 ; H2020 European Research Council, 714793 ; European Cooperation in Science and Technology, CA19110 CA20114 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; We thank Gonzalo Rodríguez Cañada and Xavier Solé-Martí (Universitat Politècnica de Catalunya) for help in collecting some of the experimental data and for the useful discussions. This work has been primarily funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 714793). The authors acknowledge MINECO for PID2019103892RB-I00/AEI/10.13039/501100011033 project (CC). The authors belong to SGR2022-1368 (FT, AEN, CL, MPG, CC) and acknowledge Generalitat de Catalunya for the ICREA Academia Award for Excellence in Research of CC. We thank also COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. Approved Most recent IF: 6.6; 2023 IF: 4.21  
  Call Number PLASMANT @ plasmant @c:irua:196773 Serial 8794  
Permanent link to this record
 

 
Author Batuk, M.; Vandemeulebroucke, D.; Ceretti, M.; Paulus, W.; Hadermann, J. url  doi
openurl 
  Title Topotactic redox cycling in SrFeO2.5+δ explored by 3D electron diffraction in different gas atmospheres Type A1 Journal article
  Year 2022 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract For oxygen conducting materials applied in solid oxide fuel cells and chemical-looping processes, the understanding of the oxygen diffusion mechanism and the materials’ crystal structure at different stages of the redox reactions is a key parameter to control their performance. In this paper we report the first ever in situ 3D ED experiment in a gas environment and with it uncover the structure evolution of SrFeO2.5 as notably different from that reported from in situ X-ray and in situ neutron powder diffraction studies in gas environments. Using in situ 3D ED on submicron sized single crystals obtained from a high quality monodomain SrFeO2.5 single crystal , we observe the transformation under O2 flow of SrFeO2.5 with an intra- and interlayer ordering of the left and right twisted (FeO4) tetrahedral chains (space group Pcmb) into consecutively SrFeO2.75 with space group Cmmm (at 350°C, 33% O2) and SrFeO3-δ with space group Pm3 ̅m (at 400°C, 100% O2). Upon reduction in H2 flow, the crystals return to the brownmillerite structure with intralayer order, but without regaining the interlayer order of the pristine crystals. Therefore, redox cycling of SrFeO2.5 crystals in O2 and H2 introduces stacking faults into the structure, resulting in an I2/m(0βγ)0s symmetry with variable β.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000891928400001 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 11.9 Times cited Open Access OpenAccess  
  Notes Financial support is acknowledged from the FWO-Hercules fund I003218N ‘Infrastructure for imaging nanoscale processes in gas/vapor or liquid environments’, from the University of Antwerp through grant BOF TOP 38689. This work was supported by the European Commission Horizon 2020 NanED grant number 956099. Financial support from the French National Research Agency (ANR) through the project “Structural induced Electronic Complexity controlled by low temperature Topotactic Reaction” (SECTOR No. ANR-14-CE36- 0006-01) is gratefully acknowledged. Approved Most recent IF: 11.9  
  Call Number EMAT @ emat @c:irua:192325 Serial 7229  
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Author Van Echelpoel, R.; Schram, J.; Parrilla, M.; Daems, D.; Slosse, A.; Van Durme, F.; De Wael, K. url  doi
openurl 
  Title Electrochemical methods for on-site multidrug detection at festivals Type A1 Journal article
  Year 2022 Publication Sensors & Diagnostics Abbreviated Journal  
  Volume 1 Issue 1 Pages 793-802  
  Keywords A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Two electrochemical methodologies, i.e. flowchart and dual-sensor, were developed to aid law enforcement present at festivals to obtain a rapid indication of the presence of four illicit drugs in suspicious samples encountered.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2022-06-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:188521 Serial 8856  
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Author De Kerf, T.; Gestels, A.; Janssens, K.; Scheunders, P.; Steenackers, G.; Vanlanduit, S. url  doi
openurl 
  Title Quantitative detection of corrosion minerals in carbon steel using shortwave infrared hyperspectral imaging Type A1 Journal article
  Year 2022 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 12 Issue 50 Pages 32775-32783  
  Keywords A1 Journal article; Engineering sciences. Technology; Vision lab; Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract This study presents a novel method for the detection and quantification of atmospheric corrosion products on carbon steel. Using hyperspectral imaging (HSI) in the short-wave infrared range (SWIR) (900-1700 nm), we are able to identify the most common corrosion minerals such as: alpha-FeO(OH) (goethite), gamma-FeO(OH) (lepidocrocite), and gamma-Fe2O3 (maghemite). Six carbon steel samples were artificially corroded in a salt spray chamber, each sample with a different duration (between 1 h and 120 hours). These samples were analysed by scanning X-ray diffraction (XRD) and also using a SWIR HSI system. The XRD data is used as baseline data. A random forest regression algorithm is used for training on the combined XRD and HSI data set. Using the trained model, we can predict the abundance map based on the HSI images alone. Several image correlation metrics are used to assess the similarity between the original XRD images and the HSI images. The overall abundance is also calculated and compared for XRD and HSI images. The analysis results show that we are able to obtain visually similar images, with error rates ranging from 3.27 to 13.37%. This suggests that hyperspectral imaging could be a viable tool for the study of corrosion minerals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000885554600001 Publication Date 2022-11-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 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:192085 Serial 7334  
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Author Craig, T.M.; Kadu, A.A.; Batenburg, K.J.; Bals, S. url  doi
openurl 
  Title Real-time tilt undersampling optimization during electron tomography of beam sensitive samples using golden ratio scanning and RECAST3D Type A1 Journal article
  Year 2023 Publication Nanoscale Abbreviated Journal  
  Volume 15 Issue 11 Pages 5391-5402  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Electron tomography is a widely used technique for 3D structural analysis of nanomaterials, but it can cause damage to samples due to high electron doses and long exposure times. To minimize such damage, researchers often reduce beam exposure by acquiring fewer projections through tilt undersampling. However, this approach can also introduce reconstruction artifacts due to insufficient sampling. Therefore, it is important to determine the optimal number of projections that minimizes both beam exposure and undersampling artifacts for accurate reconstructions of beam-sensitive samples. Current methods for determining this optimal number of projections involve acquiring and post-processing multiple reconstructions with different numbers of projections, which can be time-consuming and requires multiple samples due to sample damage. To improve this process, we propose a protocol that combines golden ratio scanning and quasi-3D reconstruction to estimate the optimal number of projections in real-time during a single acquisition. This protocol was validated using simulated and realistic nanoparticles, and was successfully applied to reconstruct two beam-sensitive metal–organic framework complexes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000937908900001 Publication Date 2023-02-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 1 Open Access OpenAccess  
  Notes H2020 European Research Council, 815128 ; H2020 Marie Skłodowska-Curie Actions, 860942 ; Approved Most recent IF: 6.7; 2023 IF: 7.367  
  Call Number EMAT @ emat @c:irua:195235 Serial 7260  
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Author Smeyers, R.; Milošević, M.V.; Covaci, L. url  doi
openurl 
  Title Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers Type A1 Journal article
  Year 2023 Publication Nanoscale Abbreviated Journal  
  Volume 15 Issue 9 Pages 4561-4569  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000933052600001 Publication Date 2023-02-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 6.7; 2023 IF: 7.367  
  Call Number UA @ admin @ c:irua:195249 Serial 7340  
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Author Wang, Y.; Sztranyovszky, Z.; Zilli, A.; Albrecht, W.; Bals, S.; Borri, P.; Langbein, W. url  doi
openurl 
  Title Quantitatively linking morphology and optical response of individual silver nanohedra Type A1 Journal article
  Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 14 Issue 30 Pages 11028-11037  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The optical response of metal nanoparticles is governed by plasmonic resonances, which are dictated by the particle morphology. A thorough understanding of the link between morphology and optical response requires quantitatively measuring optical and structural properties of the same particle. Here we present such a study, correlating electron tomography and optical micro-spectroscopy. The optical measurements determine the scattering and absorption cross-section spectra in absolute units, and electron tomography determines the 3D morphology. Numerical simulations of the spectra for the individual particle geometry, and the specific optical set-up used, allow for a quantitative comparison including the cross-section magnitude. Silver nanoparticles produced by photochemically driven colloidal synthesis, including decahedra, tetrahedra and bi-tetrahedra are investigated. A mismatch of measured and simulated spectra is found in some cases when assuming pure silver particles, which is explained by the presence of a few atomic layers of tarnish on the surface, not evident in electron tomography. The presented method tightens the link between particle morphology and optical response, supporting the predictive design of plasmonic nanomaterials.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000828704000001 Publication Date 2022-07-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 1 Open Access OpenAccess  
  Notes Z.S. acknowledges the UK Engineering and Physical Sciences Research Council (EPSRC) for his Ph.D. studentship award (grant EP/R513003/1). Y.W. acknowledges Iwan Moreels (University of Ghent) for training in nanoparticle synthesis. Y.W. acknowledges the Biotechnology and Biological Sciences Research Council (BBSRC) for his Ph.D. studentship award (grant BB/L015889/1). This work was supported by the UK EPSRC (grants EP/I005072/1 and EP/M028313/1), and by the European Commission (EUSMI E191000350). W.A. acknowledges an Individual Fellowship from the Marie Skodowska-Curie actions (MSCA) under the EU's Horizon 2020 program (Grant 797153, SOPMEN). We thank Lukas Payne and Iestyn Pope for contributions to the development of the hardware and software used for the optical measurements. Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:189578 Serial 7092  
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Author Bekaert, J.; Sevik, C.; Milošević, M.V. url  doi
openurl 
  Title Enhancing superconductivity in MXenes through hydrogenation Type A1 Journal article
  Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 14 Issue 27 Pages 9918-9924  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen adatoms to enhance phonon-mediated superconductivity in MXenes, based on first-principles calculations combined with Eliashberg theory. We first demonstrate the stability of three different structural models of hydrogenated Mo- and W-based MXenes. Particularly high critical temperatures of over 30 K are obtained for hydrogenated Mo2N and W2N. Several mechanisms responsible for the enhanced electron-phonon coupling are uncovered, namely (i) hydrogen-induced changes in the phonon spectrum of the host MXene, (ii) emerging hydrogen-based phonon modes, and (iii) charge transfer from hydrogen to the MXene layer, boosting the density of states at the Fermi level. Finally, we demonstrate that hydrogen adatoms are moreover able to induce superconductivity in MXenes that are not superconducting in pristine form, such as Nb2C.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000820350600001 Publication Date 2022-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 2 Open Access OpenAccess  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:189580 Serial 7155  
Permanent link to this record
 

 
Author Fatermans, J.; Romolini, G.; Altantzis, T.; Hofkens, J.; Roeffaers, M.B.J.; Bals, S.; Van Aert, S. url  doi
openurl 
  Title Atomic-scale detection of individual lead clusters confined in Linde Type A zeolites Type A1 Journal article
  Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract Structural analysis of metal clusters confined in nanoporous materials is typically performed by X-ray-driven techniques. Although X-ray analysis has proved its strength in the characterization of metal clusters, it provides averaged structural information. Therefore, we here present an alternative workflow for bringing the characterization of confined metal clusters towards the local scale. This workflow is based on the combination of aberration-corrected transmission electron microscopy (TEM), TEM image simulations, and powder X-ray diffraction (XRD) with advanced statistical techniques. In this manner, we were able to characterize the clustering of Pb atoms in Linde Type A (LTA) zeolites with Pb loadings as low as 5 wt%. Moreover, individual Pb clusters could be directly detected. The proposed methodology thus enables a local-scale characterization of confined metal clusters in zeolites. This is important for further elucidation of the connection between the structure and the physicochemical properties of such systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000809619900001 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited 2 Open Access OpenAccess  
  Notes The authors acknowledge the Research Foundation Flanders through project fundings (FWO, G026718N, G050218N, ZW15_09-G0H6316N, and W002221N) and through a PhD scholarship to G.R. (grant 11C6920N), as well as iBOF-21-085 PERSIST. T.A. and S.V.A. acknowledge funding from the University of Antwerp Research fund (BOF). J.H. acknowledges the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as MPI fellow. M.R. acknowledges funding by the KU Leuven Research Fund (C14/19/079). S.B. and S.V.A. acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128−REALNANO and No. 770887−PICOMETRICS). The authors thank Dr. D. Chernyshov for the collection of XRD measurements. Approved Most recent IF: 6.7  
  Call Number EMAT @ emat @c:irua:189061 Serial 7076  
Permanent link to this record
 

 
Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. url  doi
openurl 
  Title Indentation of graphene nano-bubbles Type A1 Journal article
  Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 14 Issue 15 Pages 5876-5883  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000776763000001 Publication Date 2022-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:187924 Serial 7171  
Permanent link to this record
 

 
Author Scandura, G.; Eid, S.; Alnajjar, A.A.; Paul, T.; Karanikolos, G.N.; Shetty, D.; Omer, K.; Alqerem, R.; Juma, A.; Wang, H.; Arafat, H.A.; Dumee, L.F. url  doi
openurl 
  Title Photo-responsive metal-organic frameworks – design strategies and emerging applications in photocatalysis and adsorption Type A1 Journal article
  Year 2023 Publication Materials Advances Abbreviated Journal  
  Volume 4 Issue 5 Pages 1258-1285  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Stimuli-responsive metal-organic frameworks (MOFs) are highly versatile porous materials with the ability to respond to different external stimuli, including temperature, pressure, pH, and light. The MOF properties can switch reversibly under specific light irradiation, opening the doors to various applications. This review focuses on design strategies to obtain photo-responsive MOFs, namely (i) encapsulation of photo-switchable molecules as guests in MOF porous structures, (ii) fabrication of MOF composites, (iii) post-synthesis modification, and (iv) synthesis of MOFs with photo-responsive ligands. The most recent reports from the literature are herein reviewed and analyzed in terms of material chemistry and performance. Comparisons between the different strategies are performed and future challenges are discussed. The critical aspect of the fatigue of photo-responsive MOFs applied for prolonged cycling of irradiation is also discussed.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000938241000001 Publication Date 2023-02-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:199418 Serial 8913  
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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.  
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  Corporate Author Thesis  
  Publisher Place of Publication 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 Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F. url  doi
openurl 
  Title Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell Type A1 Journal article
  Year 2022 Publication Catalysis Science & Technology Abbreviated Journal Catal Sci Technol  
  Volume 12 Issue 22 Pages 6676-6686  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000865542600001 Publication Date 2022-10-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2044-4753; 2044-4761 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5  
  Call Number UA @ admin @ c:irua:191389 Serial 7185  
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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.  
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  Corporate Author Thesis  
  Publisher Place of Publication 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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Author Arenas-Vivo, A.; Rojas, S.; Ocaña, I.; Torres, A.; Liras, M.; Salles, F.; Arenas-Esteban, D.; Bals, S.; Ávila, D.; Horcajada, P. url  doi
openurl 
  Title Ultrafast reproducible synthesis of a Ag-nanocluster@MOF composite and its superior visible-photocatalytic activity in batch and in continuous flow Type A1 Journal article
  Year 2021 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A  
  Volume 9 Issue 28 Pages 15704-15713  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The (photo)catalytic properties of metal–organic frameworks (MOFs) can be enhanced by post-synthetic inclusion of metallic species in their porosity. Due to their extraordinarily high surface area and well defined porous structure, MOFs can be used for the stabilization of metal nanoparticles with adjustable size within their porosity. Originally, we present here an optimized ultrafast photoreduction protocol for the<italic>in situ</italic>synthesis of tiny and monodisperse silver nanoclusters (AgNCs) homogeneously supported on a photoactive porous titanium carboxylate MIL-125-NH<sub>2</sub>MOF. The strong metal–framework interaction between –NH<sub>2</sub>and Ag atoms influences the AgNC growth, leading to the surfactant-free efficient catalyst AgNC@MIL-125-NH<sub>2</sub>with improved visible light absorption. The potential use of AgNC@MIL-125-NH<sub>2</sub>was further tested in challenging applications: (i) the photodegradation of the emerging organic contaminants (EOCs) methylene blue (MB-dye) and sulfamethazine (SMT-antibiotic) in water treatment, and (ii) the catalytic hydrogenation of<italic>p</italic>-nitroaniline (4-NA) to<italic>p</italic>-phenylenediamine (PPD) with industrial interest. It is noteworthy that compared with the pristine MIL-125-NH<sub>2</sub>, the composite presents an improved catalytic activity and stability, being able to photodegrade 92% of MB in 60 min and 96% of SMT in 30 min, and transform 100% of 4-NA to PPD in 30 min. Aside from these very good results, this study describes for the first time the use of a MOF in a visible light continuous flow reactor for wastewater treatment. With only 10 mg of AgNC@MIL-125-NH<sub>2</sub>, high SMT removal efficiency over 70% is maintained after >2 h under water flow conditions found in real wastewater treatment plants, signaling a future real application of MOFs in water remediation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000671839200001 Publication Date 2021-06-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 18 Open Access OpenAccess  
  Notes Comunidad de Madrid, CAM PEJD-2016/IND-2828 Talento Modality 2, 2017-T2/IND-5149 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, Raphuel project (ENE2016-79608-C2-1-R) Retos Project MAT2017-84385-R ; Ministerio de Ciencia e Innovación, Juan de la Cierva Incorporación Fellowship (grant agreement no. IJC2019-038894-I) MOFSEIDON project (PID2019-104228RB-I00) Ramón y Cajal, Grant Agreements 2014-15039 and 2015-18677 ; Fundación BBVA, IN[17]CBBQUI_0197 ; H2020 European Research Council, ERC Consolidator Grant REALNANO 815128 Grant Agreement no. 731019 (EUSMI) ; sygmaSB; Approved Most recent IF: 8.867  
  Call Number EMAT @ emat @c:irua:179791 Serial 6802  
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Author Pramanik, G.; Kvakova, K.; Thottappali, M.A.; Rais, D.; Pfleger, J.; Greben, M.; El-Zoka, A.; Bals, S.; Dracinsky, M.; Valenta, J.; Cigler, P. url  doi
openurl 
  Title Inverse heavy-atom effect in near infrared photoluminescent gold nanoclusters Type A1 Journal article
  Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 12 Issue 23 Pages 10462-10467  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Fluorophores functionalized with heavy elements show enhanced intersystem crossing due to increased spin-orbit coupling, which in turn shortens the fluorescence decay lifetime (tau(PL)). This phenomenon is known as the heavy-atom effect (HAE). Here, we report the observation of increased tau(PL) upon functionalisation of near-infrared photoluminescent gold nanoclusters with iodine. The heavy atom-mediated increase in tau(PL) is in striking contrast with the HAE and referred to as inverse HAE. Femtosecond and nanosecond transient absorption spectroscopy revealed overcompensation of a slight decrease in lifetime of the transition associated with the Au core (ps) by a large increase in the long-lived triplet state lifetime associated with the Au shell, which contributed to the observed inverse HAE. This unique observation of inverse HAE in gold nanoclusters provides the means to enhance the triplet excited state lifetime.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000657052500001 Publication Date 2021-06-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 1 Open Access OpenAccess  
  Notes The authors acknowledge support from GACR project no. 18-12533S. G. P. acknowledges support from EUSMI project no. E180200060; J. P. from the Ministry of Education, Youth and Sports of the Czech Republic – Program INTER-EXCELLENCE (LTAUSA19066). Approved Most recent IF: 7.367  
  Call Number UA @ admin @ c:irua:179052 Serial 6843  
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Author Skorikov, A.; Heyvaert, W.; Albecht, W.; Pelt, D.M.; Bals, S. pdf  url
doi  openurl
  Title Deep learning-based denoising for improved dose efficiency in EDX tomography of nanoparticles Type A1 Journal article
  Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 13 Issue Pages 12242-12249  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The combination of energy-dispersive X-ray spectroscopy (EDX) and electron tomography is a powerful approach to retrieve the 3D elemental distribution in nanomaterials, providing an unprecedented level of information for complex, multi-component systems, such as semiconductor devices, as well as catalytic and plasmonic nanoparticles. Unfortunately, the applicability of EDX tomography is severely limited because of extremely long acquisition times and high electron irradiation doses required to obtain 3D EDX reconstructions with an adequate signal-to-noise ratio. One possibility to address this limitation is intelligent denoising of experimental data using prior expectations about the objects of interest. Herein, this approach is followed using the deep learning methodology, which currently demonstrates state-of-the-art performance for an increasing number of data processing problems. Design choices for the denoising approach and training data are discussed with a focus on nanoparticle-like objects and extremely noisy signals typical for EDX experiments. Quantitative analysis of the proposed method demonstrates its significantly enhanced performance in comparison to classical denoising approaches. This allows for improving the tradeoff between the reconstruction quality, acquisition time and radiation dose for EDX tomography. The proposed method is therefore especially beneficial for the 3D EDX investigation of electron beam-sensitive materials and studies of nanoparticle transformations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000671395800001 Publication Date 2021-07-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 11 Open Access OpenAccess  
  Notes Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 016.Veni.192.235 ; H2020 European Research Council, 815128 ; H2020 Marie Skłodowska-Curie Actions, 797153 ; H2020 Research Infrastructures, 731019; realnano; sygmaSB Approved Most recent IF: 7.367  
  Call Number EMAT @ emat @c:irua:179756 Serial 6799  
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Author Dubinina, T.; Maklakov, S.; Petrusevich, E.; Borisova, N.E.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. url  doi
openurl 
  Title Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue 32 Pages 14815-14821  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000680389800001 Publication Date 2021-07-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.269 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:179884 Serial 8379  
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Author Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H. url  doi
openurl 
  Title Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue Pages 9368-9374  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000645671700001 Publication Date 2021-04-16  
  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 3.269 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:178245 Serial 7006  
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Author Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. url  doi
openurl 
  Title A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue 18 Pages 8291-8296  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000642436200001 Publication Date 2021-03-10  
  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 3.269 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:178300 Serial 6964  
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Author Monico, L.; Prati, S.; Sciutto, G.; Catelli, E.; Romani, A.; Balbas, D.Q.; Li, Z.; De Meyer, S.; Nuyts, G.; Janssens, K.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Tardillo Suarez, V.I.; Tucoulou, R.; Mazzeo, R. url  doi
openurl 
  Title Development of a multi-method analytical approach based on the combination of synchrotron radiation X-ray micro-analytical techniques and vibrational micro-spectroscopy methods to unveil the causes and mechanism of darkening of “fake-gilded” decorations in a Cimabue painting Type A1 Journal article
  Year 2022 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom  
  Volume 37 Issue 1 Pages 114-129  
  Keywords A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract Redox processes activated by environmental factors have been identified as the main cause of the chromatic alterations of a number of artists' pigments, including the yellow pigment orpiment (As2S3). Although a general comprehension of the mechanisms has been provided through characterization of degradation compounds of As2S3, experimental evidences to prove how other paint components and how different environmental agents influence the formation pathways of specific secondary compounds are still lacking. Thus, it becomes fundamental to develop a methodological strategy which enable achieving a discrimination among the causes affecting the chemical stability of more heterogenous As2S3-based paints and defining the mechanism through which the alteration establishes and evolves, with the ultimate goal of optimizing the preventive conservation measures of unique masterpieces. In this paper, we propose a comprehensive multi-material and multi-method approach based on the combination of synchrotron radiation X-ray micro-analytical techniques (i.e., X-ray diffraction, X-ray fluorescence and X-ray absorption near edge structure spectroscopy at S K-/Ag L-3-/As K-edges) and vibrational micro-spectroscopy methods to unveil the causes and mechanism of darkening of “fake-gilded” decorations in tempera paintings, originally consisting of an unusual mixture of As2S3 and metallic silver (Ag-0). Such degradation process is a not yet understood phenomenon threatening a series of Old Master paintings, including those by the Italian painters Cimabue and Pietro Lorenzetti. The high specificity, sensitivity and lateral resolution of the employed analytical methods allowed providing first-time evidence for the presence of black acanthite (alpha-Ag2S), mimetite [Pb-5(AsO4)(3)Cl] and syngenite [K2Ca(SO4)(2)center dot H2O] as degradation products of the “fake-gilded” decorations in the Maesta by Cimabue (Church of Santa Maria dei Servi, Bologna, Italy). Furthermore, the study of the painting combined with that of tempera paint mock-ups permitted to explore and define the environmental agents and internal factors causing the darkening, by proving that: (i) Ag-0 and moisture are key-factors for triggering the transformation of As2S3 to alpha-Ag2S and As-oxides; (ii) S2--ions arising from the degradation of As2S3 are the main responsible for the formation of alpha-Ag2S; (iii) light exposure strengthens the tendency of the paint components towards alteration. Based on our findings, we finally propose a degradation mechanism of As2S3/Ag-0-based tempera paints.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000722353400001 Publication Date 2021-11-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.4  
  Call Number UA @ admin @ c:irua:184871 Serial 7142  
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Author Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. url  doi
openurl 
  Title A biobased, bioactive, low CO₂ impact coating for soil improvers Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 17 Pages 6501-6514  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000683056500001 Publication Date 2021-08-09  
  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 9.125 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.125  
  Call Number UA @ admin @ c:irua:180511 Serial 7558  
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Author Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. pdf  url
doi  openurl
  Title An integrated techno-sustainability assessment (TSA) framework for emerging technologies Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 4 Pages 1700-1715  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000629630600018 Publication Date 2021-02-10  
  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 9.125 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.125  
  Call Number UA @ admin @ c:irua:175716 Serial 6931  
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Author Van Tendeloo, M.; Bundervoet, B.; Carlier, N.; Van Beeck, W.; Mollen, H.; Lebeer, S.; Colsen, J.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Piloting carbon-lean nitrogen removal for energy-autonomous sewage treatment Type A1 Journal article
  Year 2021 Publication Environmental Science-Water Research & Technology Abbreviated Journal Environ Sci-Wat Res  
  Volume 7 Issue 12 Pages 2268-2281  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Energy-autonomous sewage treatment can be achieved if nitrogen (N) removal does not rely on organic carbon (∼chemical oxygen demand, COD), so that a maximum of the COD can be redirected to energy recovery. Shortcut N removal technologies such as partial nitritation/anammox and nitritation/denitritation are therefore essential, enabling carbon- and energy-lean nitrogen removal. In this study, a novel three-reactor pilot design was tested and consisted of a denitrification, an intermittent aeration, and an anammox tank. A vibrating sieve was added for differential sludge retention time (SRT) control. The 13 m3 pilot was operated on pre-treated sewage (A-stage effluent) at 12–24 °C. Selective suppression of unwanted nitrite-oxidizing bacteria over aerobic ammonium-oxidizing bacteria was achieved with strict floccular SRT management combined with innovative aeration control, resulting in a minimal nitrate production ratio of 17 ± 10%. Additionally, anoxic ammonium-oxidizing bacteria (AnAOB) activity could be maintained in the reactor for at least 150 days because of long granular SRT management and the anammox tank. Consequently, the COD/N removal ratio of 2.3 ± 0.7 demonstrated shortcut N removal almost three times lower than the currently applied nitrification/denitrification technology. The effluent total N concentrations of 17 ± 3 mg TN per L (at 21 ± 1 °C) and 17 ± 6 mg TN per L (at 15 ± 1 °C) were however too high for application at the sewage treatment plant Nieuwveer (Breda, The Netherlands). Corresponding N removal efficiencies were 52 ± 12% and 37 ± 21%, respectively. Further development should focus on redirecting more nitrite to AnAOB in the B-stage, exploring effluent-polishing options, or cycling nitrate for increased A-stage denitrification.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000714159900001 Publication Date 2021-10-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1400 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.817 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.817  
  Call Number UA @ admin @ c:irua:183347 Serial 8383  
Permanent link to this record
 

 
Author Mallick, S.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Hayward, M.A. url  doi
openurl 
  Title The crystal and defect structures of polar KBiNb2O7 Type A1 Journal article
  Year 2022 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal Dalton T  
  Volume 51 Issue 5 Pages 1866-1873  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract KBiNb2O7 was prepared from RbBiNb2O7 by a sequence of cation exchange reactions which first convert RbBiNb2O7 to LiBiNb2O7, before KBiNb2O7 is formed by a further K-for-Li cation exchange. A combination of neutron, synchrotron X-ray and electron diffraction data reveal that KBiNb2O7 adopts a polar, layered, perovskite structure (space group A11m) in which the BiNb2O7 layers are stacked in a (0, ½, z) arrangement, with the K+ cations located in half of the available 10-coordinate interlayer cation sites. The inversion symmetry of the phase is broken by a large displacement of the Bi3+ cations parallel to the y-axis. HAADF-STEM images reveal that KBiNb2O7 exhibits frequent stacking faults which convert the (0. ½, z) layer stacking to (½, 0, z) stacking and vice versa, essentially switching the x- and y-axes of the material. By fitting the complex diffraction peak shape of the SXRD data collected from KBiNb2O7 it is estimated that each layer has approximately an ~11% chance of being defective – a high level which is attributed to the lack of cooperative NbO6 tilting in the material, which limits the lattice strain associated with each fault.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000741540300001 Publication Date 2022-01-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9226 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4 Times cited Open Access OpenAccess  
  Notes Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford/Warwick Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE18786). Experiments at the ISIS pulsed neutron facility were supported by a beam time allocation from the STFC (RB 2000148). SM thanks Somerville College for an Oxford Ryniker Lloyd scholarship. PSH and WZ thank the National Science Foundation (DMR-2002319) for support. Approved Most recent IF: 4  
  Call Number EMAT @ emat @c:irua:185504 Serial 6951  
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Author Mallick, S.; Khalsa, G.; Kaaret, J.Z.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Benedek, N.A.; Hayward, M.A. url  doi
openurl 
  Title The influence of the 6s² configuration of Bi³+ on the structures of A ' BiNb₂O₇ (A ' = Rb, Na, Li) layered perovskite oxides Type A1 Journal article
  Year 2021 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal  
  Volume 50 Issue 42 Pages 15359-15369  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. The 'hybrid improper' mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb2O7, LiBiNb2O7 and NaBiNb2O7, which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi3+ cations which are often observed to stabilize acentric crystal structures due to their 6s(2) electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb2O7 and LiBiNb2O7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi3+ cations with Nd3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb2O7 (space group P2(1)2(1)2(1)) differs significantly from the centrosymmetric structure of NaNdNb2O7, which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000706651100001 Publication Date 2021-10-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9234 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182584 Serial 6893  
Permanent link to this record
 

 
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 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  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. url  doi
openurl 
  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 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  
Permanent link to this record
 

 
Author Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. url  doi
openurl 
  Title Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 35 Pages 19781-19789  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec)  
  Abstract The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000691366500001 Publication Date 2021-08-25  
  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:180290 Serial 7951  
Permanent link to this record
 

 
Author Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. url  doi
openurl 
  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 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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