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Author Blansaer, N.; Alloul, A.; Verstraete, W.; Vlaeminck, S.E.; Smets, B.F. pdf  url
doi  openurl
  Title Aggregation of purple bacteria in an upflow photobioreactor to facilitate solid/liquid separation : impact of organic loading rate, hydraulic retention time and water composition Type A1 Journal article
  Year 2022 Publication Bioresource technology Abbreviated Journal Bioresource Technol  
  Volume 348 Issue Pages 126806-126809  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Purple non-sulfur bacteria (PNSB) form an interesting group of microbes for resource recovery from wastewater. Solid/liquid separation is key for biomass and value-added products recovery, yet insights into PNSB aggregation are thus far limited. This study explored the effects of organic loading rate (OLR), hydraulic retention time (HRT) and water composition on the aggregation of Rhodobacter capsulatus in an anaerobic upflow photobioreactor. Between 2.0 and 14.6 gCOD/(L.d), the optimal OLR for aggregation was 6.1 gCOD/(L.d), resulting in a sedimentation flux of 5.9 kgTSS/(m2.h). With HRT tested between 0.04 and 1.00 d, disaggregation occurred at the relatively long HRT (1 d), possibly due to accumulation of thus far unidentified heat-labile metabolites. Chemical oxygen demand (COD) to nitrogen ratios (6–35 gCOD/gN) and the nitrogen source (ammonium vs. glutamate) also impacted aggregation, highlighting the importance of the type of wastewater and its pre-treatment. These novel insights to improve purple biomass separation pave the way for cost-efficient PNSB applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000800442200008 Publication Date 2022-02-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0960-8524 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 11.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 11.4  
  Call Number (up) UA @ admin @ c:irua:185843 Serial 7123  
Permanent link to this record
 

 
Author Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. doi  openurl
  Title Coulomb impurity on a Dice lattice : atomic collapse and bound states Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 3 Pages 035427  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000749375200002 Publication Date 2022-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 3 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.7  
  Call Number (up) UA @ admin @ c:irua:186387 Serial 6977  
Permanent link to this record
 

 
Author Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. doi  openurl
  Title First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 1 Pages 014107  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000747398100004 Publication Date 2022-01-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 5 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.7  
  Call Number (up) UA @ admin @ c:irua:186388 Serial 6994  
Permanent link to this record
 

 
Author Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism Type A1 Journal article
  Year 2022 Publication Acs Catalysis Abbreviated Journal Acs Catal  
  Volume 12 Issue 2 Pages 1326-1337  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000742735600001 Publication Date 2022-01-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 12.9  
  Call Number (up) UA @ admin @ c:irua:186416 Serial 7192  
Permanent link to this record
 

 
Author Sun, C.; Liao, X.; Peng, H.; Zhang, C.; Van Tendeloo, G.; Zhao, Y.; Wu, J. url  doi
openurl 
  Title Interfacial gliding-driven lattice oxygen release in layered cathodes Type A1 Journal article
  Year 2022 Publication Cell reports physical science Abbreviated Journal  
  Volume 3 Issue 1 Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The oxygen release of layered cathodes causes many battery failures, but the underlying mechanism in an actual working cathode is still elusive as it involves secondary agglomerates that introduce complicated boundary structures. Here, we report a general structure instability on the mismatch boundaries driven by interfacial gliding-it introduces a shear stress causing a distortion of the metal-oxygen octahedra framework that reduces its kinetic stability. The migration of cations and diffusion of oxygen vacancies continue to degrade the whole particle from the boundary to the interior, followed by the formation of nano-sized cracks on the fast-degrading interfaces. This work reveals a robust chemical and mechanical interplay on the oxygen release inherent to the intergranular boundaries of layered cathodes. It also suggests that radially patterned columnar grains with low-angle planar boundaries would be an efficient approach to mitigate the boundary oxygen release.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000745659500012 Publication Date 2021-12-20  
  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 (up) UA @ admin @ c:irua:186420 Serial 6961  
Permanent link to this record
 

 
Author Lu, W.; Cui, W.; Zhao, W.; Lin, W.; Liu, C.; Van Tendeloo, G.; Sang, X.; Zhao, W.; Zhang, Q. pdf  doi
openurl 
  Title In situ atomistic insight into magnetic metal diffusion across Bi0.5Sb1.5Te3 quintuple layers Type A1 Journal article
  Year 2022 Publication Advanced Materials Interfaces Abbreviated Journal Adv Mater Interfaces  
  Volume Issue Pages 2102161  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Diffusion and occupancy of magnetic atoms in van der Waals (VDW) layered materials have significant impact on applications such as energy storage, thermoelectrics, catalysis, and topological phenomena. However, due to the weak VDW bonding, most research focus on in-plane diffusion within the VDW gap, while out-of-plane diffusion has rarely been reported. Here, to investigate out-of-plane diffusion in VDW-layered Bi2Te3-based alloys, a Ni/Bi0.5Sb1.5Te3 heterointerface is synthesized by depositing magnetic Ni metal on a mechanically exfoliated Bi0.5Sb1.5Te3 (0001) substrate. Diffusion of Ni atoms across the Bi0.5Sb1.5Te3 quintuple layers is directly observed at elevated temperatures using spherical-aberration-corrected scanning transmission electron microscopy (STEM). Density functional theory calculations demonstrate that the diffusion energy barrier of Ni atoms is only 0.31-0.45 eV when they diffuse through Te-3(Bi, Sb)(3) octahedron chains. Atomic-resolution in situ STEM reveals that the distortion of the Te-3(Bi, Sb)(3) octahedron, induced by the Ni occupancy, drives the formation of coherent NiM (M = Bi, Sb, Te) at the heterointerfaces. This work can lead to new strategies to design novel thermoelectric and topological materials by introducing magnetic dopants to VDW-layered materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000751742300001 Publication Date 2022-02-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-7350 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.4 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 5.4  
  Call Number (up) UA @ admin @ c:irua:186421 Serial 6960  
Permanent link to this record
 

 
Author Meng, X.; Chen, S.; Peng, H.; Bai, H.; Zhang, S.; Su, X.; Tan, G.; Van Tendeloo, G.; Sun, Z.; Zhang, Q.; Tang, X.; Wu, J. pdf  doi
openurl 
  Title Ferroelectric engineering : enhanced thermoelectric performance by local structural heterogeneity Type A1 Journal article
  Year 2022 Publication Science China : materials Abbreviated Journal Sci China Mater  
  Volume Issue Pages  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Although traditional ferroelectric materials are usually dielectric and nonconductive, GeTe is a typical ferroelectric semiconductor, possessing both ferroelectric and semiconducting properties. GeTe is also a widely studied thermoelectric material, whose performance has been optimized by doping with various elements. However, the impact of the ferroelectric domains on the thermoelectric properties remains unclear due to the difficulty to directly observe the ferroelectric domains and their evolutions under actual working conditions where the material is exposed to high temperatures and electric currents. Herein, based on in-situ investigations of the ferroelectric domains and domain walls in both pure and Sb-doped GeTe crystals, we have been able to analyze the dynamic evolution of the ferroelectric domains and domain walls, exposed to an electric field and temperature. Local structural heterogeneities and nano-sized ferroelectric domains are generated due to the interplay of the Sb3+ dopant and the Ge-vacancies, leading to the increased number of charged domain walls and a much improved thermoelectric performance. This work reveals the fundamental mechanism of ferroelectric thermoelectrics and provides insights into the decoupling of previously interdependent properties such as thermo-power and electrical conductivity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000749973500001 Publication Date 2022-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2095-8226; 2199-4501 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.1 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 8.1  
  Call Number (up) UA @ admin @ c:irua:186429 Serial 6959  
Permanent link to this record
 

 
Author Osca, J.; Sorée, B. doi  openurl
  Title Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 130 Issue 13 Pages 133903  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000755090400003 Publication Date 2021-10-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.068  
  Call Number (up) UA @ admin @ c:irua:186452 Serial 7034  
Permanent link to this record
 

 
Author Li, Y.; Quinn, B.K.; Gielis, J.; Li, Y.; Shi, P. url  doi
openurl 
  Title Evidence that supertriangles exist in nature from the vertical projections of Koelreuteria paniculata fruit Type A1 Journal article
  Year 2022 Publication Symmetry Abbreviated Journal Symmetry-Basel  
  Volume 14 Issue 1 Pages 23  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Many natural radial symmetrical shapes (e.g., sea stars) follow the Gielis equation (GE) or its twin equation (TGE). A supertriangle (three triangles arranged around a central polygon) represents such a shape, but no study has tested whether natural shapes can be represented as/are supertriangles or whether the GE or TGE can describe their shape. We collected 100 pieces of Koelreuteria paniculata fruit, which have a supertriangular shape, extracted the boundary coordinates for their vertical projections, and then fitted them with the GE and TGE. The adjusted root mean square errors (RMSEadj) of the two equations were always less than 0.08, and >70% were less than 0.05. For 57/100 fruit projections, the GE had a lower RMSEadj than the TGE, although overall differences in the goodness of fit were non-significant. However, the TGE produces more symmetrical shapes than the GE as the two parameters controlling the extent of symmetry in it are approximately equal. This work demonstrates that natural supertriangles exist, validates the use of the GE and TGE to model their shapes, and suggests that different complex radially symmetrical shapes can be generated by the same equation, implying that different types of biological symmetry may result from the same biophysical mechanisms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000746030100001 Publication Date 2021-12-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2073-8994 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7  
  Call Number (up) UA @ admin @ c:irua:186453 Serial 7158  
Permanent link to this record
 

 
Author Locardi, F.; Samoli, M.; Martinelli, A.; Erdem, O.; Vale Magalhaes, D.; Bals, S.; Hens, Z. url  doi
openurl 
  Title Cyan emission in two-dimensional colloidal Cs2CdCl4:SB3+ Ruddlesden-Popper phase nanoplatelets Type A1 Journal article
  Year 2021 Publication Acs Nano Abbreviated Journal Acs Nano  
  Volume 15 Issue 11 Pages 17729-17737  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Metal halide perovskites are one of the most investigated materials in optoelectronics, with their lead-based counterparts being renowned for their enhanced optoelectronic performance. The 3D CsPbX3 structure has set the standard with many studies currently attempting to substitute lead with other metals while retaining the properties of this material. This effort has led to the fabrication of metal halides with lower dimensionality, wherein particular 2D layered perovskite structures have captured attention as inspiration for the next generation of colloidal semiconductors. Here we report the synthesis of the Ruddlesden-Popper Cs2CdCl4:Sb3+ phase as colloidal nanoplatelets (NPs) using a facile hot injection approach under atmospheric conditions. Through strict adjustment of the synthesis parameters with emphasis on the ligand ratio, we obtained NPs with a relatively uniform size and good morphological control. The particles were characterized through transmission electron microscopy, synchrotron X-ray diffraction, and pair distribution function analysis. The spectroscopic characterization revealed most strikingly an intense cyan emission under UV excitation with a measured PLQY of similar to 20%. The emission was attributed to the Sb3+-doping within the structure.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000747115200053 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 34 Open Access OpenAccess  
  Notes The authors acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities and they would like to thank Andrew Fitch for assistance in using beamline ID22 (proposal HC-4098). Z.H. and S.B acknowledge funding from the Research Foundation − Flanders (FWO-Vlaanderen under the SBO − PROCEED project (No: S0002019N). Z.H. acknowledges Ghent University for funding (BOF-GOA 01G01019). S.B. is grateful to the European Research Council (ERC Consolidator Grant 815128, REALNANO). F.L. thanks Emanuela Sartori and Stefano Toso for the fruitful discussions. M.S. would like to thank Olivier Janssens for collecting XRPD data and Gabriele Pippia for helpful insights and discussions. Approved Most recent IF: 13.942  
  Call Number (up) UA @ admin @ c:irua:186465 Serial 7059  
Permanent link to this record
 

 
Author Dehhaghi, S.; Choobchian, S.; Ghobadian, B.; Farhadian, H.; Viira, A.-H.; Stefanie, H.I.; Van Passel, S.; Azadi, H. url  doi
openurl 
  Title Five-year development plans of renewable energy policies in Iran : a content analysis Type A1 Journal article
  Year 2022 Publication Sustainability Abbreviated Journal Sustainability-Basel  
  Volume 14 Issue 3 Pages 1501  
  Keywords A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract Renewable energy (RE) policies can play an effective role in the development of renewable resources. The main goal of this paper was to conduct a content analysis on RE development policies in Iran's five-year National Development Plan (NDP) by investigating upstream national documents. To achieve the goal, 29 upstream documents related to RE were identified and analyzed through a systematic literature review. Then, a qualitative content analysis was applied to analyze the documents. The results showed that Iran's current RE policies need to be reviewed, reformed, and strengthened. For example, lack of sufficient attention to renewable heat and fuel was one of the deficiencies of RE policies in Iran's five-year NDP. The decentralization of policymaking in the unified organization was also one of the weaknesses in the policymaking process of the RE. Iran can develop sustainable and clean RE policies by using sources such as solar, wind, geothermal, hydropower, wave, and tidal power. The paper concludes that, although RE policies have the potential for development in Iran due to environmental, social, and economic advantages, they could face some infrastructural, managerial, socio-cultural, and economic challenges. Accordingly, effective and innovative policymaking is required to meet such challenges.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000754912800001 Publication Date 2022-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2071-1050 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.9  
  Call Number (up) UA @ admin @ c:irua:186501 Serial 7358  
Permanent link to this record
 

 
Author Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R. pdf  url
doi  openurl
  Title Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C Type A1 Journal article
  Year 2021 Publication Materials Characterization Abbreviated Journal Mater Charact  
  Volume 178 Issue Pages 111234  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000752582700001 Publication Date 2021-06-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.714 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.714  
  Call Number (up) UA @ admin @ c:irua:186509 Serial 7061  
Permanent link to this record
 

 
Author Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L. doi  openurl
  Title Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 105 Issue 2 Pages 024407  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (+/- 1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000742384700001 Publication Date 2022-01-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 13 Open Access Not_Open_Access: Available from 06.07.2202  
  Notes Approved Most recent IF: 3.7  
  Call Number (up) UA @ admin @ c:irua:186514 Serial 6991  
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Author Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A. url  doi
openurl 
  Title Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆ Type A1 Journal article
  Year 2022 Publication Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) Abbreviated Journal Acta Crystallogr B  
  Volume 78 Issue 1 Pages  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000752899700003 Publication Date 2022-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2052-5206 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.9 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 1.9  
  Call Number (up) UA @ admin @ c:irua:186529 Serial 6962  
Permanent link to this record
 

 
Author Van Putte, N.; Meire, P.; Seuntjens, P.; Joris, I.; Verreydt, G.; Hambsch, L.; Temmerman, S. pdf  url
doi  openurl
  Title Solving hindered groundwater dynamics in restored tidal marshes by creek excavation and soil amendments : a model study Type A1 Journal article
  Year 2022 Publication Ecological engineering: the journal of ecotechnology Abbreviated Journal Ecol Eng  
  Volume 178 Issue Pages 106583-15  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL); Ecosphere  
  Abstract Groundwater fluxes in tidal marshes largely control key ecosystem functions and services, such as vegetation growth, soil carbon sequestration, and nutrient cycling. In tidal marshes restored on formerly embanked agricultural land, groundwater fluxes are often limited as compared to nearby natural marshes, as a result of historical agricultural soil compaction. To improve the functioning of restored tidal marshes, knowledge is needed on how much certain design options can optimize soil-groundwater interactions in future restoration projects. Based on measured data on soil properties and tidally induced groundwater dynamics, we calibrated and evaluated a 2D vertical model of a creek-marsh cross-section, accounting for both saturated and unsaturated groundwater flow and solute transport in a variably saturated groundwater flow model. We found that model simulations of common restoration practices such as soil amendments (increasing the depth of porous soil on top of the compact layer) and creek excavation (increasing the creek density) increase the soil aeration depth and time, the drainage depth and the solute flux, and decrease the residence time of solutes in the porewater. Our simulations indicate that increasing the depth to the compact layer from 20 cm to 40 cm, or increasing the creek density from 1 creek to 2 creeks along a 50 m marsh transect (while maintaining the total creek cross-sectional area), in both cases more than doubles the volume of water processed by the marsh soil. We discuss that this may stimulate nutrient cycling. As such, our study demonstrates that groundwater modelling can support the design of marsh restoration measures aiming to optimize groundwater fluxes and related ecosystem services.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000795478200005 Publication Date 2022-03-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-8574 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.8  
  Call Number (up) UA @ admin @ c:irua:186605 Serial 7210  
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 (up) UA @ admin @ c:irua:187184 Serial 7164  
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Author Li, W.; Tong, W.; Yadav, A.; Bladt, E.; Bals, S.; Funston, A.M.; Etheridge, J. pdf  doi
openurl 
  Title Shape control beyond the seeds in gold nanoparticles Type A1 Journal article
  Year 2021 Publication Chemistry Of Materials Abbreviated Journal Chem Mater  
  Volume 33 Issue 23 Pages 9152-9164  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract In typical seed-mediated syntheses of metal nanocrystals, the shape of the nanocrystal is determined largely by the seed nucleation environment and subsequent growth environment (where “environment” refers to the chemical environment, including the surfactant and additives). In this approach, crystallinity is typically determined by the seeds, and surfaces are controlled by the environment(s). However, surface energies, and crystallinity, are both influenced by the choice of environment(s). This limits the permutations of crystallinity and surface facets that can be mixed and matched to generate new nanocrystal morphologies. Here, we control post-seed growth to deliberately incorporate twin planes during the growth stage to deliver new final morphologies, including twinned cubes and bipyramids from single-crystal seeds. The nature and number of twin planes, together with surfactant control of facet growth, define the final nanoparticle morphology. Moreover, by breaking symmetry, the twin planes introduce new facet orientations. This additional mechanism opens new routes for the synthesis of different morphologies and facet orientations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000753956100012 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756; 1520-5002 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 3 Open Access Not_Open_Access  
  Notes This work was supported by the Australian Research Council (ARC) Grants DP160104679 and CE170100026 and used microscopes at the Monash Centre for Electron Microscopy funded by ARC Grants LE0454166, LE110100223, and LE140100104. W.L. thanks the support of the Australian Government Research Training Program (RTP) scholarship. W.T. thanks the Australian Department of Education and Monash University for the IPRS and APA scholarships. E.B. acknowledges financial support and a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors thank Dr. Matthew Weyland and Dr. Tim Peterson for helpful discussions. A.Y. thanks the support from Post Graduation Publication Award (PPA) scholarship from Monash University. Approved Most recent IF: 9.466  
  Call Number (up) UA @ admin @ c:irua:187229 Serial 7065  
Permanent link to this record
 

 
Author Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X. doi  openurl
  Title Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges Type A1 Journal article
  Year 2021 Publication Physics Of Plasmas Abbreviated Journal Phys Plasmas  
  Volume 28 Issue 11 Pages 113504-113510  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000760326100004 Publication Date 2021-11-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1070-664x ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.115 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.115  
  Call Number (up) UA @ admin @ c:irua:187245 Serial 7974  
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Author Yagmurcukardes, N.; Bayram, A.; Aydin, H.; Yagmurcukardes, M.; Acikbas, Y.; Peeters, F.M.; Celebi, C. pdf  doi
openurl 
  Title Anisotropic etching of CVD grown graphene for ammonia sensing Type A1 Journal article
  Year 2022 Publication IEEE sensors journal Abbreviated Journal Ieee Sens J  
  Volume 22 Issue 5 Pages 3888-3895  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Bare chemical vapor deposition (CVD) grown graphene (GRP) was anisotropically etched with various etching parameters. The morphological and structural characterizations were carried out by optical microscopy and the vibrational properties substrates were obtained by Raman spectroscopy. The ammonia adsorption and desorption behavior of graphene-based sensors were recorded via quartz crystal microbalance (QCM) measurements at room temperature. The etched samples for ambient NH3 exhibited nearly 35% improvement and showed high resistance to humidity molecules when compared to bare graphene. Besides exhibiting promising sensitivity to NH3 molecules, the etched graphene-based sensors were less affected by humidity. The experimental results were collaborated by Density Functional Theory (DFT) calculations and it was shown that while water molecules fragmented into H and O, NH3 interacts weakly with EGPR2 sample which reveals the enhanced sensing ability of EGPR2. Apparently, it would be more suitable to use EGRP2 in sensing applications due to its sensitivity to NH3 molecules, its stability, and its resistance to H2O molecules in humid ambient.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766276000010 Publication Date 2022-01-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-437x; 1558-1748 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.3 Times cited 4 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.3  
  Call Number (up) UA @ admin @ c:irua:187257 Serial 7126  
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Author Zhang, T.; Schilling, W.; Khan, S.U.; Ching, H.Y.V.; Lu, C.; Chen, J.; Jaworski, A.; Barcaro, G.; Monti, S.; De Wael, K.; Slabon, A.; Das, S. pdf  doi
openurl 
  Title Atomic-level understanding for the enhanced generation of hydrogen peroxide by the introduction of an aryl amino group in polymeric carbon nitrides Type A1 Journal article
  Year 2021 Publication Acs Catalysis Abbreviated Journal Acs Catal  
  Volume 11 Issue 22 Pages 14087-14101  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Heterogeneous catalysts are often & ldquo;black boxes & rdquo; due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level elucidation of the processes taking place in those regions is, thus, mandatory to produce robust and selective heterogeneous catalysts. We have improved the description of the whole reactive scenario for polymeric carbon nitrides (PCN) by combining atomic-level characterizations with magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy, classical reactive molecular dynamics (RMD) simulations, and quantum chemistry (QC) calculations. We disclose the structure & minus;property relationships of an ad hoc modified PCN by inserting an aryl amino group that turned out to be very efficient for the production of H2O2. The main advancement of this work is the development of a difluoromethylene-substituted aryl amino PCN to generate H2O2 at a rate of 2.0 mM & middot;h & minus;1 under the irradiation of household blue LEDs and the identification of possible active catalytic sites with the aid of 15N and 19F MAS solid-state NMR without using any expensive labeling reagent. RMD simulations and QC calculations confirm and further extend the experimental descriptions by revealing the role and locations of the identified functionalities, namely, NH linkers, & minus;NH2 terminal groups, and difluoromethylene units, reactants, and products. <comment>Superscript/Subscript Available</comment  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000758012900020 Publication Date 2021-11-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 10.614 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 10.614  
  Call Number (up) UA @ admin @ c:irua:187276 Serial 7534  
Permanent link to this record
 

 
Author Pankratova, G.; Bollella, P.; Pankratov, D.; Gorton, L. url  doi
openurl 
  Title Supercapacitive biofuel cells Type A1 Journal article
  Year 2022 Publication Current opinion in biotechnology Abbreviated Journal  
  Volume 73 Issue Pages 179-187  
  Keywords A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Supercapacitive biofuel cells' (SBFCs) most recent advancements are herein disclosed. In conventional SBFCs the biocomponent is employed as the pseudocapacitive component, while in self-charging biodevices it also works as the biocatalyst. The performance of different types of SBFCs are summarized according to the categorization based on the biocatalyst employed: supercapacitive microbial fuel cells (sMFCs), supercapacitive biophotovoltaics (SBPV) and supercapacitive enzymatic fuel cells (s-EFCs). SBFCs could be considered as promising 'alternative' energy devices (low-cost, environmentally friendly, and technically undemanding electric power sources etc.) being suitable for powering a new generation of miniaturized electronic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000760339100024 Publication Date 2021-09-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0958-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:187287 Serial 8937  
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Author Monico, L.; Rosi, F.; Vivani, R.; Cartechini, L.; Janssens, K.; Gauquelin, N.; Chezganov, D.; Verbeeck, J.; Cotte, M.; D'Acapito, F.; Barni, L.; Grazia, C.; Buemi, L.P.; Andral, J.-L.; Miliani, C.; Romani, A. url  doi
openurl 
  Title Deeper insights into the photoluminescence properties and (photo)chemical reactivity of cadmium red (CdS1-xSex) paints in renowned twentieth century paintings by state-of-the-art investigations at multiple length scales Type A1 Journal article
  Year 2022 Publication The European Physical Journal Plus Abbreviated Journal Eur Phys J Plus  
  Volume 137 Issue 3 Pages 311  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract Cadmium red is the name used for denoting a class of twentieth century artists' pigments described by the general formula CdS1-xSex. For their vibrant hues and excellent covering power, a number of renowned modern and contemporary painters, including Jackson Pollock, often used cadmium reds. As direct band gap semiconductors, CdS1-xSex compounds undergo direct radiative recombination (with emissions from the green to orange region) and radiative deactivation from intragap trapping states due to crystal defects, which give rise to two peculiar red-NIR emissions, known as deep level emissions (DLEs). The positions of the DLEs mainly depend on the Se content of CdS1-xSex; thus, photoluminescence and diffuse reflectance vis-NIR spectroscopy have been profitably used for the non-invasive identification of different cadmium red varieties in artworks over the last decade. Systematic knowledge is however currently lacking on what are the parameters related to intrinsic crystal defects of CdS1-xSex and environmental factors influencing the spectral properties of DLEs as well as on the overall (photo)chemical reactivity of cadmium reds in paint matrixes. Here, we present the application of a novel multi-length scale and multi-method approach to deepen insights into the photoluminescence properties and (photo)chemical reactivity of cadmium reds in oil paintings by combining both well established and new non-invasive/non-destructive analytical techniques, including macro-scale vis-NIR and vibrational spectroscopies and micro-/nano-scale advanced electron microscopy mapping and X-ray methods employing synchrotron radiation and conventional sources. Macro-scale vis-NIR spectroscopy data obtained from the in situ non-invasive analysis of nine masterpieces by Gerardo Dottori, Jackson Pollock and Nicolas de Stael allowed classifying the CdS1-xSex-paints in three groups, according to the relative intensity of the two DLE bands. These outcomes, combined with results from micro-/nano-scale electron microscopy mapping and X-ray analysis of a set of CdS1-xSex powders and artificially aged paint mock-ups, indicated that the relative intensity of DLEs is not affected by the morphology, microstructure and local atomic environment of the pigment particles but it is influenced by the presence of moisture. Furthermore, the extensive study of artificially aged oil paint mock-ups permitted us to provide first evidence of the tendency of cadmium reds toward photo-degradation and to establish that the conversion of CdS1-xSex to CdSO4 and/or oxalates is triggered by the oil binding medium and moisture level and depends on the Se content. Based on these findings, we could interpret the localized presence of CdSO4 and cadmium oxalate as alteration products of the original cadmium red paints in two paintings by Pollock.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000765807600002 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2190-5444 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited 3 Open Access OpenAccess  
  Notes g The research was financially supported by the EU FP7 and Horizon 2020 Projects CHARISMA (FP7-INFRASTRUCTURES, GA No. 228330), IPERION-CH (H2020-INFRAIA-2014-2015, GA No. 654028), IPERION-HS (H2020-INFRAIA-2019-1, GA No. 871034) and ESTEEM3 (Research and innovation programme, GA No. 823717) and the Italian project AMIS (Dipartimenti di Eccellenza 2018–2022, funded by MIUR and Perugia University). For the beamtime grants received, we thank ESRF-ID21 (Experiment No. HG156 and in-house beamtimes) and the CERIC-ERIC Research Infrastructure for the investigations at ESRF-BM08 (LISA) beamline (Proposal Id: 20207042). D.C. acknowledges TOP/BOF funding of the University of Antwerp.; esteem3reported; esteem3TA Approved Most recent IF: 3.4  
  Call Number (up) UA @ admin @ c:irua:187375 Serial 7060  
Permanent link to this record
 

 
Author Ma, X.; Pavlidis, G.; Dillon, E.; Beltran, V.; Schwartz, J.J.; Thoury, M.; Borondics, F.; Sandt, C.; Kjoller, K.; Berrie, B.H.; Centrone, A. pdf  url
doi  openurl
  Title Micro to nano : multiscale IR analyses reveal zinc soap heterogeneity in a 19th-century painting by Corot Type A1 Journal article
  Year 2022 Publication Analytical chemistry Abbreviated Journal  
  Volume 94 Issue 7 Pages 3103-3110  
  Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Formation and aggregation of metal carboxylates (metal soaps) can degrade the appearance and integrity of oil paints, challenging efforts to conserve painted works of art. Endeavors to understand the root cause of metal soap formation have been hampered by the limited spatial resolution of Fourier transform infrared microscopy (mu-FTIR). We overcome this limitation using optical photothermal infrared spectroscopy (O-PTIR) and photothermal-induced resonance (PTIR), two novel methods that provide IR spectra with approximate to 500 and approximate to 10 nm spatial resolutions, respectively. The distribution of chemical phases in thin sections from the top layer of a 19th-century painting is investigated at multiple scales (mu-FTIR approximate to 10(2) mu m(3), O-PTIR approximate to 10(-1) mu m(3), PTIR approximate to 10(-5) mu m(3)). The paint samples analyzed here are found to be mixtures of pigments (cobalt green, lead white), cured oil, and a rich array of intermixed, small (often << 0.1 mu m(3)) zinc soap domains. We identify Zn stearate and Zn oleate crystalline soaps with characteristic narrow IR peaks (approximate to 1530-1558 cm(-1)) and a heterogeneous, disordered, water-permeable, tetrahedral zinc soap phase, with a characteristic broad peak centered at approximate to 1596 cm(-1). We show that the high signal-to-noise ratio and spatial resolution afforded by O-PTIR are ideal for identifying phase-separated (or locally concentrated) species with low average concentration, while PTIR provides an unprecedented nanoscale view of distributions and associations of species in paint. This newly accessible nanocompositional information will advance our knowledge of chemical processes in oil paint and will stimulate new art conservation practices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766206700011 Publication Date 2022-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:187380 Serial 8897  
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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 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 (up) UA @ admin @ c:irua:187493 Serial 7138  
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Author Neven, L.; Barich, H.; Sleegers, N.; Cánovas, R.; Debruyne, G.; De Wael, K. pdf  url
doi  openurl
  Title Development of a combi-electrosensor for the detection of phenol by combining photoelectrochemistry and square wave voltammetry Type A1 Journal article
  Year 2022 Publication Analytica chimica acta Abbreviated Journal  
  Volume 1206 Issue Pages 339732  
  Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract The high toxicity, endocrine-disrupting effects and low (bio)degradability commonly attributed to phenolic compounds have promoted their recognition as priority toxic pollutants. For this reason, the monitoring of these compounds in industrial, domestic and agricultural streams is crucial to prevent and decrease their toxicity in our daily life. To confront this relevant environmental issue, we propose the use of a combi-electrosensor which combines singlet oxygen (1O2)-based photoelectrochemistry (PEC) with square wave voltammetry (SWV). The high sensitivity of the PEC sensor (being a faster alternative for traditional COD measurements) ensures the detection of nmol L−1 levels of phenolic compounds while the SWV measurements (being faster than the color test kits) allow the differentiation between phenolic compounds. Herein, we report on the development of such a combi-electrosensor for the sensitive and selective detection of phenol (PHOH) in the presence of related phenolic compounds such as hydroquinone (HQ), bisphenol A (BPA), resorcinol (RC) and catechol (CC). The PEC sensor was able to determine the concentration of PHOH in spiked river samples containing only PHOH with a recovery between 96% and 111%. The SWV measurements elucidated the presence of PHOH, HQ and CC in the spiked samples containing multiple phenol compounds. Finally, the practicality of the combi-electrosensor set-up with a dual SPE containing two working electrodes and shared reference and counter electrodes was demonstrated. As a result, the combination of the two techniques is a powerful and valuable tool in the analysis of phenolic samples, since each technique improves the general performance by overcoming the inherent drawbacks that they display independently.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000793070200016 Publication Date 2022-03-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2670; 1873-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:187499 Serial 8848  
Permanent link to this record
 

 
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 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 (up) UA @ admin @ c:irua:187522 Serial 7141  
Permanent link to this record
 

 
Author Neven, L.; Barich, H.; Pelmuş, M.; Gorun, S.M.; De Wael, K. pdf  url
doi  openurl
  Title The role of singlet oxygen, superoxide, hydroxide, and hydrogen peroxide in the photoelectrochemical response of phenols at a supported highly fluorinated zinc phthalocyanine Type A1 Journal article
  Year 2022 Publication ChemElectroChem Abbreviated Journal  
  Volume 9 Issue 6 Pages e202200108-10  
  Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Photoelectrochemical (PEC) sensing of phenolic compounds using singlet oxygen (1O2)-generating photocatalysts has emerged as a powerful detection tool. However, it is currently not known how experimental parameters, such as pH and applied potential, influence the generation of reactive oxygen species (ROS) and their photocurrents. In this article, the PEC response was studied over the 6 to 10 pH range using a rotating (ring) disk (R(R)DE) set-up in combination with quenchers, to identify the ROS formed upon illumination of a supported photosensitizer, F64PcZn. The photocurrents magnitude depended on the applied potential and the pH of the buffer solution. The anodic responses were caused by the oxidation of O2.−, generated due to the quenching of 1O2 with −OH and the reaction of 3O2 with [F64Pc(3-)Zn]. The cathodic responses were assigned to the reduction of 1O2 and O2.−, yielding H2O2. These insights may benefit 1O2 – based PEC sensing applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000773947300003 Publication Date 2022-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2196-0216 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:187524 Serial 8926  
Permanent link to this record
 

 
Author Schelles, W.; Van Grieken, R. doi  openurl
  Title Direct current glow discharge mass spectrometry for elemental characterization of polymers Type A1 Journal article
  Year 1997 Publication Analytical chemistry Abbreviated Journal  
  Volume 69 Issue Pages 2931-2934  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos A1997XN42400017 Publication Date 2002-07-26  
  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 Times cited Open Access  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:18773 Serial 7809  
Permanent link to this record
 

 
Author Schelles, W.; Van Grieken, R. openurl 
  Title Quantitative analysis of zirconium oxide by direct glow discharge mass spectrometry using a secondary cathode Type A1 Journal article
  Year 1997 Publication Journal of analytical atomic spectrometry Abbreviated Journal  
  Volume 12 Issue Pages 49-52  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0267-9477 ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:18774 Serial 8439  
Permanent link to this record
 

 
Author Quintero-Coronel, D.A.; Lenis-Rodas, Y.A.; Corredor, L.; Perreault, P.; Bula, A.; Gonzalez-Quiroga, A. pdf  url
doi  openurl
  Title Co-gasification of biomass and coal in a top-lit updraft fixed bed gasifier : syngas composition and its interchangeability with natural gas for combustion applications Type A1 Journal article
  Year 2022 Publication Fuel Abbreviated Journal Fuel  
  Volume 316 Issue Pages 123394-11  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract The co-gasification of biomass and coal is a promising approach for efficiently integrating the unique advantages of different gasification feedstock with syngas production. Additionally, syngas from the co-gasification of locally available biomass and coal could supplement the natural gas used in household and industrial burners. The top-lit updraft gasifier features a moving ignition front that starts at the top and propagates downward through the solids bed, while air enters from the bottom and the gas product flows upwards. This study assesses the co-gasification performance of palm kernel shell and high-volatile bituminous coal in a top-lit updraft fixed bed gasifier using 70, 85, and 100 vol% biomass and equivalence ratios ranging from 0.26 to 0.34. The results indicate that the ignition front propagates faster and is more uniform as the biomass volume increases. Micro GC analysis revealed that the H2/CO ratio remained in the range of 0.57–0.59, 0.49–0.51, and 0.42–0.46 for experiments with 70, 85, and 100 vol% biomass, respectively. A gas interchangeability analysis showed that syngas-natural gas blends with up to 15 vol% of syngas could combust in atmospheric natural gas burners without modifications. Thus, the top-lit updraft gasifier shows excellent potential for the co-gasification of coal and biomass. Further research on this technology should explore steam as a gasification agent to enhance the syngas energy content and continuous solids feeding.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000783173000003 Publication Date 2022-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0016-2361 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 (up) UA @ admin @ c:irua:187752 Serial 7136  
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