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| Author | Yang, S.; An, H.; Anastasiadou, D.; Xu, W.; Wu, L.; Wang, H.; de Ruiter, J.; Arnouts, S.; Figueiredo, M.C.; Bals, S.; Altantzis, T.; van der Stam, W.; Weckhuysen, B.M. | ||||
| Title | Waste-derived copper-lead electrocatalysts for CO₂ reduction | Type | A1 Journal article | ||
| Year | 2022 | Publication | ChemCatChem | Abbreviated Journal | Chemcatchem |
| Volume | 14 | Issue | 18 | Pages | e202200754-11 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
| Abstract | It remains a real challenge to control the selectivity of the electrocatalytic CO2 reduction (eCO(2)R) reaction to valuable chemicals and fuels. Most of the electrocatalysts are made of non-renewable metal resources, which hampers their large-scale implementation. Here, we report the preparation of bimetallic copper-lead (CuPb) electrocatalysts from industrial metallurgical waste. The metal ions were extracted from the metallurgical waste through simple chemical treatment with ammonium chloride, and CuxPby electrocatalysts with tunable compositions were fabricated through electrodeposition at varying cathodic potentials. X-ray spectroscopy techniques showed that the pristine electrocatalysts consist of Cu-0, Cu1+ and Pb2+ domains, and no evidence for alloy formation was found. We found a volcano-shape relationship between eCO(2)R selectivity toward two electron products, such as CO, and the elemental ratio of Cu and Pb. A maximum Faradaic efficiency towards CO was found for Cu9.00Pb1.00, which was four times higher than that of pure Cu, under the same electrocatalytic conditions. In situ Raman spectroscopy revealed that the optimal amount of Pb effectively improved the reducibility of the pristine Cu1+ and Pb2+ domains to metallic Cu and Pb, which boosted the selectivity towards CO by synergistic effects. This work provides a framework of thinking to design and tune the selectivity of bimetallic electrocatalysts for CO2 reduction through valorization of metallurgical waste. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000853941300001 | Publication Date  |
2022-06-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1867-3880; 1867-3899 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.5 | Times cited | 7 | Open Access | OpenAccess |
| Notes | S.Y and B.M.W. acknowledge support from the EU Framework Programme for Research and Innovation Horizon 2020 (SOCRATES-721385; project website: http://etn-socrates.eu/). W.v.d.S., M.C.F. and B.M.W. acknowledge support from the Strategic UU-TU/e Alliance project 'Joint Centre for Chemergy Research'. S.B. acknowledges support from the European Research Council (ERC Consolidator Grant #815128 REALNANO). S.A. and T.A. acknowledge funding from the University of Antwerp Research fund (BOF). The Beijing Synchrotron Radiation Facility (1W1B, BSRF) is acknowledged for the beamtime. We are grateful to Annelies van der Bok and Bas Salzmann (Condensed Matter and Interfaces, Utrecht University, UU) for the support with the ICP-OES measurements. The authors thank dr. Robin Geitenbeek, Nikos Nikolopoulos, Ioannis Nikolopoulos, Jochem Wijten and Joris Janssens (Inorganic Chemistry and Catalysis, UU) for helpful discussions and technical support. The authors also thank Yuang Piao (Materials Chemistry and Catalysis, UU) for the help in the preparation of the figures of the article. | Approved | Most recent IF: 4.5 | ||
| Call Number | UA @ admin @ c:irua:190703 | Serial | 7226 | ||
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| Author | Otero-Martinez, C.; Imran, M.; Schrenker, N.J.; Ye, J.; Ji, K.; Rao, A.; Stranks, S.D.; Hoye, R.L.Z.; Bals, S.; Manna, L.; Perez-Juste, J.; Polavarapu, L. | ||||
| Title | Fast A-site cation cross-exchange at room temperature : single-to double- and triple-cation halide perovskite nanocrystals | Type | A1 Journal article | ||
| Year | 2022 | Publication | Angewandte Chemie: international edition in English | Abbreviated Journal | Angew Chem Int Edit |
| Volume | 61 | Issue | 34 | Pages | e202205617-11 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We report here fast A-site cation cross-exchange between APbX(3) perovskite nanocrystals (NCs) made of different A-cations (Cs (cesium), FA (formamidinium), and MA (methylammonium)) at room temperature. Surprisingly, the A-cation cross-exchange proceeds as fast as the halide (X=Cl, Br, or I) exchange with the help of free A-oleate complexes present in the freshly prepared colloidal perovskite NC solutions. This enabled the preparation of double (MACs, MAFA, CsFA)- and triple (MACsFA)-cation perovskite NCs with an optical band gap that is finely tunable by their A-site composition. The optical spectroscopy together with structural analysis using XRD and atomically resolved high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and integrated differential phase contrast (iDPC) STEM indicates the homogeneous distribution of different cations in the mixed perovskite NC lattice. Unlike halide ions, the A-cations do not phase-segregate under light illumination. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000823857300001 | Publication Date |
2022-06-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 16.6 | Times cited | 28 | Open Access | OpenAccess |
| Notes | L.P. acknowledges the support from the Spanish Ministerio de Ciencia e Innovacion through Ramon y Cajal grant (RYC2018-026103-I) and the Spanish State Research Agency (Grant No. PID2020-117371RA-I00), the grant from the Xunta de Galicia (ED431F2021/05). N.J.S. acknowledges financial support from the Research Foundation-Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). S.B. thanks the financial support of the European Research Council (ERC-CoG-2019815128) and of the European Commission (EUSMI, Grant 731019). R.L.Z.H. thanks the Royal Academy of Engineering through the Research Fellowships scheme (No.: RF\201718\1701). S.D.S. and K.J. acknowledge the Royal Society for funding. S.D.S. acknowledges the Royal Society and Tata Group (UF150033). The work has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation programme (HYPERION -grant agreement no. 756962). The authors acknowledge the Engineering and Physical Sciences Research Council (EPSRC) for funding (EP/R023980/1). M.I. and L.M. acknowledge financial support from the Italian Ministry of University and Research (MIUR) through the Flag-Era JTC2019 project “Solution-Processed Perovskite/Graphene Nanocomposites for Self-Powered Gas Sensors” (PeroGaS). The authors acknowledge the Universidade de Vigo/CISUG for open access funding. | Approved | Most recent IF: 16.6 | ||
| Call Number | UA @ admin @ c:irua:189675 | Serial | 7083 | ||
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| Author | Parrilla, M.; Detamornrat, U.; Domínguez-Robles, J.; Donnelly, R.F.; De Wael, K. | ||||
| Title | Wearable hollow microneedle sensing patches for the transdermal electrochemical monitoring of glucose | Type | A1 Journal article | ||
| Year | 2022 | Publication | Talanta : the international journal of pure and applied analytical chemistry | Abbreviated Journal | |
| Volume | 249 | Issue | Pages | 123695-123699 | |
| Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | According to the World Health Organization, about 422 million people worldwide have diabetes, with 1.5 million deaths directly attributed each year. Therefore, there is still a need to effectively monitor glucose in diabetic patients for proper management. Recently, wearable patches based on microneedle (MN) sensors provide minimally invasive analysis of glucose through the interstitial fluid (ISF) while exhibiting excellent correlation with blood glucose. Despite many advances in wearable electrochemical sensors, long-term stability and continuous monitoring remain unsolved challenges. Herein, we present a highly stable electrochemical biosensor based on a redox mediator bilayer consisting of Prussian blue and iron-nickel hexacyanoferrate to increase the long-term stability of the readout coupled with a hollow MN array as a sampling unit for ISF uptake. First, the enzymatic biosensor is developed by using affordable screen-printed electrodes (SPE) and optimized for long-term stability fitting the physiological range of glucose in ISF (i.e., 2.5–22.5 mM). In parallel, the MN array is assessed for minimally invasive piercing of the skin. Subsequently, the biosensor is integrated with the MN array leaving a microfluidic spacer that works as the electrochemical cell. Interestingly, a microfluidic channel connects the cell with an external syringe to actively and rapidly withdraw ISF toward the cell. Finally, the robust MN sensing patch is characterized during in vitro and ex vivo tests. Overall, affordable wearable MN-based patches for the continuous monitoring of glucose in ISF are providing an advent in wearable devices for rapid and life-threatening decision-making processes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000826441800002 | Publication Date |
2022-06-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0039-9140; 1873-3573 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:188955 | Serial | 8955 | ||
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| Author | Lang, X.; Ouyang, Y.; Vandewalle, L.A.; Goshayeshi, B.; Chen, S.; Madanikashani, S.; Perreault, P.; Van Geem, K.M.; van Geem, K.M. | ||||
| Title | Gas-solid hydrodynamics in a stator-rotor vortex chamber reactor | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 446 | Issue | 5 | Pages | 137323-12 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | The gas-solid vortex reactor (GSVR) has enormous process intensification potential. However the huge gas consumption can be a serious disadvantage for the GSVR in some applications such as fast pyrolysis. In this work, we demonstrate a recent novel design, where a stator-rotor vortex chamber (STARVOC) is driven by the fluid's kinetic energy, to decouple the solids bed rotation and gas. Gas-solid fluidization by using air and monosized aluminum balls was performed to investigate the hydrodynamics. A constructed fluidization flow regime map for a fixed solids loading of 100 g shows that the bed can only be fluidized for a rotation speed between 200 and 400 RPM. Below 200 RPM, particles settle down on the bottom plate and cannot form a stable bed due to inertia and friction. Above 400 RPM, the bed cannot be fluidized with superficial velocities up to 1.8 m/s (air flow rate of 90 Nm(3)/h). The bed thickness shows some non-uniformities, being smaller at the top of the bed than at the bottom counterpart. However by increasing the air flow rate or rotation speed the axial nonuniformity can be resolved. The bed pressure drop first increases with increasing gas flow rate and then levels off, showing similar characteristics as conventional fluidized beds. Theoretical pressure drops calculated from mathematical models such as Kao et al. model agree well with experimental measurements. Particle velocity discrepancies between the top and bottom particles reveal that the impact of gravity cannot be completely neglected. Design guidelines and possible applications for further development of STARVOC concept are proposed based on fundamental data provided in this work. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000833418100006 | Publication Date |
2022-06-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 15.1 | |||
| Call Number | UA @ admin @ c:irua:189283 | Serial | 7167 | ||
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| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction | Type | A1 Journal article | ||
| Year | 2022 | Publication | Journal Of Physical Chemistry A | Abbreviated Journal | J Phys Chem A |
| Volume | 126 | Issue | 20 | Pages | 3080-3089 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures. | ||||
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| Language | Wos | 000804119800003 | Publication Date |
2022-05-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1089-5639; 1520-5215 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.9 | |||
| Call Number | UA @ admin @ c:irua:189023 | Serial | 7146 | ||
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| Author | Schram, J.; Parrilla, M.; Slosse, A.; Van Durme, F.; Åberg, J.; Björk, K.; Bijvoets, S.M.; Sap, S.; Heerschop, M.W.J.; De Wael, K. | ||||
| Title | Paraformaldehyde-coated electrochemical sensor for improved on-site detection of amphetamine in street samples | Type | A1 Journal article | ||
| Year | 2022 | Publication | Microchemical journal | Abbreviated Journal | |
| Volume | 179 | Issue | Pages | 107518-107519 | |
| Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | The increasing illicit production, distribution and abuse of amphetamine (AMP) poses a challenge for law enforcement worldwide. To effectively combat this issue, fast and portable tools for the on-site screening of suspicious samples are required. Electrochemical profile (EP)-based sensing of illicit drugs has proven to be a viable option for this purpose as it allows rapid voltammetric measurements via the use of disposable and low-cost graphite screen-printed electrodes (SPEs). In this work, a highly practical paraformaldehyde (PFA)-coated sensor, which unlocks the detectability of primary amines through derivatization, is developed for the on-site detection of AMP in seized drug samples. A potential interval was defined at the sole AMP peak (which is used for identification of the target analyte) to account for potential shifts due to fluctuations in concentration and temperature, which are relevant factors for on-site use. Importantly, it was found that AMP detection was not hindered by the presence of common diluents and adulterants such as caffeine, even when present in high amounts. When inter-drug differentiation is desired, a simultaneous second test with the same solution on an unmodified electrode is introduced to provide the required additional electrochemical information. Finally, the concept was validated by analyzing 30 seized AMP samples (reaching a sensitivity of 96.7 %) and comparing its performance to that of commercially available Raman and Fourier Transform Infrared (FTIR) devices. | ||||
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| Language | Wos | 000809675500010 | Publication Date |
2022-04-26 | |
| 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 | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:188454 | Serial | 8910 | ||
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| Author | Wagaarachchige, J.D.; Idris, Z.; Arstad, B.; Kummamuru, N.B.; Sætre, K.A.S.; Halstensen, M.; Jens, K.-J. | ||||
| Title | Low-viscosity nonaqueous sulfolane–amine–methanol solvent blend for reversible CO2 capture | Type | A1 Journal article | ||
| Year | 2022 | Publication | Industrial and engineering chemistry research | Abbreviated Journal | |
| Volume | 61 | Issue | 17 | Pages | 5942-5951 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | In this work, the absorption–desorption performance of CO2 in six new solvent blends of amine (diisopropylamine (DPA), 2-amino-2-methyl-1-propanol (AMP), methyldiethanolamine (MDEA), diethanolamine (DEA), diisopropanolamine (DIPA), and ethanolamine (MEA)), sulfolane, and methanol has been monitored using ATR-FTIR spectroscopy. Additionally, NMR-based species confirmation and solvent viscosity analysis were done for DPA solvent samples. The identified CO2 capture products are monomethyl carbonate (MMC), carbamate, carbonate, and bicarbonate anions in different ratios. The DPA solvent formed MMC entirely with 0.88 molCO2/molamine capture capacity, 0.48 molCO2/molamine cyclic capacity, and 3.28 mPa·s CO2-loaded solvent viscosity. MEA, DEA, DIPA, and MDEA were shown to produce a low or a negligible amount of MMC while AMP occupied an intermediate position. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date |
2022-04-25 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0888-5885; 1520-5045 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:199111 | Serial | 8895 | ||
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| Author | Savina, A.A.; Saiutina, V.V.; Morozov, A.V.; Boev, A.O.; Aksyonov, D.A.; Dejoie, C.; Batuk, M.; Bals, S.; Hadermann, J.; Abakumov, A.M. | ||||
| Title | Chemistry, local molybdenum clustering, and electrochemistry in the Li2+xMo1-xO3 solid solutions | Type | A1 Journal article | ||
| Year | 2022 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 61 | Issue | 14 | Pages | 5637-5652 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations | ||||
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| Language | Wos | 000789034200023 | Publication Date |
2022-04-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.6 | Times cited | 3 | Open Access | Not_Open_Access |
| Notes | The authors acknowledge Russian Science Foundation (grant 20-43-01012) and Research Foundation Flanders (FWO Vlaanderen, project number G0F1320N) for financial support. The authors are grateful to AICF of Skoltech for providing access to electron microscopy equipment. The authors are grateful to Prof. G. Van Tendeloo for discussing the results. | Approved | Most recent IF: 4.6 | ||
| Call Number | UA @ admin @ c:irua:188631 | Serial | 7079 | ||
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| Author | Girard-Sahun, F.; Lefrancois, P.; Badets, V.; Arbault, S.; Clement, F. | ||||
| Title | Direct sensing of superoxide and its relatives reactive oxygen and nitrogen species in phosphate buffers during cold atmospheric plasmas exposures | Type | A1 Journal article | ||
| Year | 2022 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 94 | Issue | 14 | Pages | 5555-5565 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This study aims at sensing in situ reactive oxygen and nitrogen species (RONS) and specifically superoxide anion (O-2(center dot-)) in aqueous buffer solutions exposed to cold atmospheric plasmas (CAPs). CAPs were generated by ionizing He gas shielded with variable N-2/O-2 mixtures. Thanks to ultramicroelectrodes protected against the high electric fields transported by the ionization waves of CAPs, the production of superoxide and several RONS was electrochemically directly detected in liquids during their plasma exposure. Complementarily, optical emissive spectroscopy (OES) was used to study the plasma phase composition and its correlation with the chemistry in the exposed liquid. The specific production of O-2(center dot-), a biologically reactive redox species, was analyzed by cyclic voltammetry (CV), in both alkaline (pH 11), where the species is fairly stable, and physiological (pH 7.4) conditions, where it is unstable. To understand its generation with respect to the plasma chemistry, we varied the shielding gas composition of CAPs to directly impact on the RONS composition at the plasma-liquid interface. We observed that the production and accumulation of RONS in liquids, including O(2)(center dot-)depends on the plasma composition, with N-2-based shieldings providing the highest superoxide concentrations (few 10s of micromolar at most) and of its derivatives (hundreds of micromolar). In situ spectroscopic and electrochemical analyses provide a high resolution kinetic and quantitative understanding of the interactions between CAPs and physiological solutions for biomedical applications. | ||||
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| Language | Wos | 000805334400013 | Publication Date |
2022-03-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 7.4 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 7.4 | |||
| Call Number | UA @ admin @ c:irua:189093 | Serial | 7143 | ||
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| Author | Hollevoet, L.; Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A.; Martens, J.A. | ||||
| Title | Energy‐Efficient Small‐Scale Ammonia Synthesis Process with Plasma‐enabled Nitrogen Oxidation and Catalytic Reduction of Adsorbed NOx | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Industrial ammonia production without CO2 emission and with low energy consumption is one of the technological grand challenges of this age. Current Haber-Bosch ammonia mass production processes work with a thermally activated iron catalyst needing high pressure. The need for large volumes of hydrogen gas and the continuous operation mode render electrification of Haber-Bosch plants difficult to achieve. Electrochemical solutions at low pressure and temperature are faced with the problematic inertness of the nitrogen molecule on electrodes. Direct reduction of N2 to ammonia is only possible with very reactive chemicals such as lithium metal, the regeneration of which is energy intensive. Here, the attractiveness of an oxidative route for N2 activation was presented. N2 conversion to NOx in a plasma reactor followed by reduction with H2 on a heterogeneous catalyst at low pressure could be an energy-efficient option for small-scale distributed ammonia production with renewable electricity and without intrinsic CO2 footprint. | ||||
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| Language | Wos | 000772893400001 | Publication Date |
2022-03-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited | Open Access | OpenAccess | |
| Notes | Vlaamse regering, HBC.2019.0108 ; Vlaamse regering; KU Leuven, C3/20/067 ; We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). J.A.M. © 2022 Wiley-VCH GmbH | Approved | Most recent IF: 8.4 | ||
| Call Number | PLASMANT @ plasmant @c:irua:187251 | Serial | 7054 | ||
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| Author | 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. | ||||
| 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. | ||||
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| 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 | UA @ admin @ c:irua:187522 | Serial | 7141 | ||
| Permanent link to this record | |||||
| Author | Cotte, M.; Gonzalez, V.; Vanmeert, F.; Monico, L.; Dejoie, C.; Burghammer, M.; Huder, L.; de Nolf, W.; Fisher, S.; Fazlic, I.; Chauffeton, C.; Wallez, G.; Jimenez, N.; Albert-Tortosa, F.; Salvado, N.; Possenti, E.; Colombo, C.; Ghirardello, M.; Comelli, D.; Avranovich Clerici, E.; Vivani, R.; Romani, A.; Costantino, C.; Janssens, K.; Taniguchi, Y.; McCarthy, J.; Reichert, H.; Susini, J. | ||||
| Title | The “Historical Materials BAG” : a new facilitated access to synchrotron X-ray diffraction analyses for cultural heritage materials at the European Synchrotron Radiation Facility | Type | A1 Journal article | ||
| Year | 2022 | Publication | Molecules: a journal of synthetic chemistry and natural product chemistry | Abbreviated Journal | Molecules |
| Volume | 27 | Issue | 6 | Pages | 1997-21 |
| Keywords | A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
| Abstract | The European Synchrotron Radiation Facility (ESRF) has recently commissioned the new Extremely Brilliant Source (EBS). The gain in brightness as well as the continuous development of beamline instruments boosts the beamline performances, in particular in terms of accelerated data acquisition. This has motivated the development of new access modes as an alternative to standard proposals for access to beamtime, in particular via the “block allocation group” (BAG) mode. Here, we present the recently implemented “historical materials BAG”: a community proposal giving to 10 European institutes the opportunity for guaranteed beamtime at two X-ray powder diffraction (XRPD) beamlines-ID13, for 2D high lateral resolution XRPD mapping, and ID22 for high angular resolution XRPD bulk analyses-with a particular focus on applications to cultural heritage. The capabilities offered by these instruments, the specific hardware and software developments to facilitate and speed-up data acquisition and data processing are detailed, and the first results from this new access are illustrated with recent applications to pigments, paintings, ceramics and wood. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000776369800001 | Publication Date |
2022-03-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1420-3049 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.6 | |||
| Call Number | UA @ admin @ c:irua:188053 | Serial | 7218 | ||
| Permanent link to this record | |||||
| Author | Parrilla, M.; Slosse, A.; Van Echelpoel, R.; Montiel, F.N.; Langley, A.R.; Van Durme, F.; De Wael, K. | ||||
| Title | Rapid on-site detection of illicit drugs in smuggled samples with a portable electrochemical device | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemosensors | Abbreviated Journal | |
| Volume | 10 | Issue | 3 | Pages | 108-116 |
| Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | The smuggling of illicit drugs urges the development of new tools for rapid on-site identification in cargos. Current methods rely on presumptive color tests and portable spectroscopic techniques. However, these methods sometimes exhibit inaccurate results due to commonly used cutting agents, the colorful nature of the sample or because the drugs are smuggled in common goods. Interestingly, electrochemical sensors can deal with these specific problems. Herein, an electrochemical device is presented that uses affordable screen-printed electrodes for the electrochemical profiling of several illicit drugs by square-wave voltammetry (SWV). The identification of the illicit compound is based on the oxidation potential of the analyte. Hence, a library of electrochemical profiles is built upon the analysis of illicit drugs and common cutting agents. This library allows the design of a tailor-made script that enables the identification of each drug through a user-friendly interface (laptop or mobile phone). Importantly, the electrochemical test is compared by analyzing 48 confiscated samples with other portable devices based on Raman and FTIR spectroscopy as well as a laboratory standard method (i.e., gas chromatography-mass spectrometry). Overall, the electrochemical results, obtained through the analysis of different samples from confiscated cargos at an end-user site, present a promising alternative to current methods, offering low-cost and rapid testing in the field. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000775813500001 | Publication Date |
2022-03-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2227-9040 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:187766 | Serial | 8920 | ||
| Permanent link to this record | |||||
| Author | Demirkol, Ö.; Sevik, C.; Demiroğlu, I. | ||||
| 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 | Neven, L.; Barich, H.; Pelmuş, M.; Gorun, S.M.; De Wael, K. | ||||
| 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 | UA @ admin @ c:irua:187524 | Serial | 8926 | ||
| Permanent link to this record | |||||
| Author | Gestels, A.; Van der Snickt, G.; Caen, J.; Nuyts, G.; Legrand, S.; Vanmeert, F.; Detry, F.; Janssens, K.; Steenackers, G. | ||||
| 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 | UA @ admin @ c:irua:187493 | Serial | 7138 | ||
| Permanent link to this record | |||||
| Author | Hao, Y.; Velpula, G.; Kaltenegger, M.; Bodlos, W.R.; Vibert, F.; Mali, K.S.; De Feyter, S.; Resel, R.; Geerts, Y.H.; Van Aert, S.; Beljonne, D.; Lazzaroni, R. | ||||
| Title | From 2D to 3D : bridging self-assembled monolayers to a substrate-induced polymorph in a molecular semiconductor | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 34 | Issue | 5 | Pages | 2238-2248 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In this study, a new bottom-up approach is proposed to predict the crystal structure of the substrate-induced polymorph (SIP) of an archetypal molecular semiconductor. In spite of intense efforts, the formation mechanism of SIPs is still not fully understood, and predicting their crystal structure is a very delicate task. Here, we selected lead phthalocyanine (PbPc) as a prototypical molecular material because it is a highly symmetrical yet nonplanar molecule and we demonstrate that the growth and crystal structure of the PbPc SIPs can be templated by the corresponding physisorbed self-assembled molecular networks (SAMNs). Starting from SAMNs of PbPc formed at the solution/graphite interface, the structural and energetic aspects of the assembly were studied by a combination of in situ scanning tunneling microscopy and multiscale computational chemistry approach. Then, the growth of a PbPc SIP on top of the physisorbed monolayer was modeled without prior experimental knowledge, from which the crystal structure of the SIP was predicted. The theoretical prediction of the SIP was verified by determining the crystal structure of PbPc thin films using X-ray diffraction techniques, revealing the formation of a new polymorph of PbPc on the graphite substrate. This study clearly illustrates the correlation between the SAMNs and SIPs, which are traditionally considered as two separate but conceptually connected research areas. This approach is applicable to molecular materials in general to predict the crystal structure of their SIPs. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000812125800001 | Publication Date |
2022-02-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 8.6 | |||
| Call Number | UA @ admin @ c:irua:189086 | Serial | 7084 | ||
| 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. | ||||
| 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 | UA @ admin @ c:irua:187380 | Serial | 8897 | ||
| Permanent link to this record | |||||
| Author | Borah, R.; Verbruggen, S.W. | ||||
| Title | Effect of size distribution, skewness and roughness on the optical properties of colloidal plasmonic nanoparticles | Type | A1 Journal article | ||
| Year | 2022 | Publication | Colloids and surfaces: A: physicochemical and engineering aspects | Abbreviated Journal | Colloid Surface A |
| Volume | 640 | Issue | Pages | 128521 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | It is a generally accepted idea that the particle size distribution strongly affects the optical spectra of colloidal plasmonic nanoparticles. It is often quoted as one of the main reasons while explaining the mismatch between the theoretical and experimental optical spectra of such nanoparticles. In this work, these aspects are critically analyzed by means of a bottom up statistical approach that considers variables such as mean, standard deviation and skewness of the nanoparticle size distribution independently from one another. By assuming normal and log-normal distributions of the particle size, the effect of the statistical parameters on the Mie analytical optical spectra of colloidal nanoparticles was studied. The effect of morphology was also studied numerically in order to understand to what extent it can play a role. It is our finding that the particle polydispersity, skewness and surface morphology in fact only weakly impact the optical spectra. While, the selection of suitable optical constants with regard to the crystallinity of the nanoparticles is a far more influential factor for correctly predicting both the plasmon band position and the plasmon bandwidth in theoretical simulations of the optical spectra. It is shown that the mean particle size can be correctly estimated directly from the plasmon band position, as it is the mean that determines the resonance wavelength. The standard deviation can on the other hand be estimated from the intensity distribution data obtained from dynamic light scattering experiments. The results reported herein clear the ambiguity around particle size distribution and optical response of colloidal plasmonic nanoparticles. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Elservier | Place of Publication | Editor | ||
| Language | Wos | 000765946900002 | Publication Date |
2022-02-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0927-7757 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.2 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.2 | |||
| Call Number | DuEL @ duel @c:irua:185704 | Serial | 6908 | ||
| Permanent link to this record | |||||
| Author | Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D. | ||||
| Title | Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties | Type | A1 Journal article | ||
| Year | 2022 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 126 | Issue | 3 | Pages | 1513-1522 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000744909200001 | Publication Date |
2022-01-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 12 | Open Access | OpenAccess |
| Notes | H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB | Approved | Most recent IF: 3.7 | ||
| Call Number | EMAT @ emat @c:irua:185454 | Serial | 6953 | ||
| Permanent link to this record | |||||
| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study | Type | A1 Journal article | ||
| Year | 2022 | Publication | Archives Of Biochemistry And Biophysics | Abbreviated Journal | Arch Biochem Biophys |
| Volume | 717 | Issue | Pages | 109136 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000767632000001 | Publication Date |
2022-01-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
| Notes | We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 3.9 | ||
| Call Number | PLASMANT @ plasmant @c:irua:185874 | Serial | 6905 | ||
| Permanent link to this record | |||||
| Author | Zhang, Y.; Qin, S.; Claes, N.; Schilling, W.; Sahoo, P.K.; Ching, H.Y.V.; Jaworski, A.; Lemière, F.; Slabon, A.; Van Doorslaer, S.; Bals, S.; Das, S. | ||||
| Title | Direct Solar Energy-Mediated Synthesis of Tertiary Benzylic Alcohols Using a Metal-Free Heterogeneous Photocatalyst | Type | A1 Journal article | ||
| Year | 2022 | Publication | ACS Sustainable Chemistry and Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 10 | Issue | 1 | Pages | 530-540 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Organic synthesis (ORSY) | ||||
| Abstract | Direct hydroxylation via the functionalization of tertiary benzylic C(sp3)-H bond is of great significance for obtaining tertiary alcohols which find wide applications in pharmaceuticals as well as in fine chemical industries. However, current synthetic procedures use toxic reagents and therefore, the development of a sustainable strategy for the synthesis of tertiary benzyl alcohols is highly desirable. To solve this problem, herein, we report a metal-free heterogeneous photocatalyst to synthesize the hydroxylated products using oxygen as the key reagent. Various benzylic substrates were employed into our mild reaction conditions to afford the desirable products in good to excellent yields. More importantly, gram-scale reaction was achieved via harvesting direct solar energy and exhibited high quantity of the product. The high stability of the catalyst was proved via recycling the catalyst and spectroscopic analyses. Finally, a possible mechanism was proposed based on the EPR and other experimental evidence. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000736518000001 | Publication Date |
2022-01-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited | 24 | Open Access | OpenAccess |
| Notes | We thank BOF joint PhD grant (to Y. Z.), Francqui Foundation and FWO research grant (to S.D.), Chinese Scholarship Council (to Y.Z.). A.S. would like to thank the Swedish Energy Agency for financial support (project nr: 5050-1). The SEM microscope was partly funded by the Hercules Fund from the Flemish Government. | Approved | Most recent IF: 8.4 | ||
| Call Number | EMAT @ emat @c:irua:184744 | Serial | 6900 | ||
| Permanent link to this record | |||||
| Author | Ghasemitarei, M.; Privat-Maldonado, A.; Yusupov, M.; Rahnama, S.; Bogaerts, A.; Ejtehadi, M.R. | ||||
| Title | Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations | Type | A1 Journal article | ||
| Year | 2022 | Publication | Journal Of Chemical Information And Modeling | Abbreviated Journal | J Chem Inf Model |
| Volume | 62 | Issue | 1 | Pages | 129-141 |
| Keywords | A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000740019000001 | Publication Date |
2022-01-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, 1200219N ; Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. | Approved | Most recent IF: 5.6 | ||
| Call Number | PLASMANT @ plasmant @c:irua:185485 | Serial | 7050 | ||
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| Author | Mallick, S.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Hayward, M.A. | ||||
| 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 | Ortiz-Aguayo, D.; Ceto, X.; De Wael, K.; del Valle, M. | ||||
| Title | Resolution of opiate illicit drugs signals in the presence of some cutting agents with use of a voltammetric sensor array and machine learning strategies | Type | A1 Journal article | ||
| Year | 2022 | Publication | Sensors and actuators : B : chemical | Abbreviated Journal | |
| Volume | 357 | Issue | Pages | 131345 | |
| Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | In the present work, the resolution and quantification of mixtures of different opiate compounds in the presence of common cutting agents using an electronic tongue (ET) is evaluated. More specifically, ternary mixtures of heroin, morphine and codeine were resolved in the presence of caffeine and paracetamol. To this aim, an array of three carbon screen-printed electrodes were modified with different ink-like solutions of graphite, cobalt (II) phthalocyanine and palladium, and their responses towards the different drugs were characterized by means of square wave voltammetry (SWV). Developed sensors showed a good performance with good linearity at the mu M level, LODs between 1.8 and 5.3 mu M for the 3 actual drugs, and relative standard deviation (RSD) ca. 2% for over 50 consecutive measurements. Next, a quantitative model that allowed the identification and quantification of the individual substances from the overlapped voltammograms was built using partial least squares regression (PLS) as the modeling tool. With this approach, quantification of the different drugs was achieved at the mu M level, with a total normalized root mean square error (NRMSE) of 0.084 for the test subset. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000745113900003 | Publication Date |
2021-12-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-4005 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:185446 | Serial | 8922 | ||
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| Author | Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap | Type | A1 Journal article | ||
| Year | 2021 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000737988100001 | Publication Date |
2021-12-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.353 | Times cited | 7 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:184725 | Serial | 6987 | ||
| Permanent link to this record | |||||
| Author | Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A. | ||||
| Title | Sustainable NOxproduction from air in pulsed plasma: elucidating the chemistry behind the low energy consumption | Type | A1 Journal article | ||
| Year | 2022 | Publication | Green Chemistry | Abbreviated Journal | Green Chem |
| Volume | 24 | Issue | 2 | Pages | 916-929 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | N-Based fertilisers are paramount to support our still-growing world population. Current industrial N<sub>2</sub>fixation is heavily fossil fuel-dependent, therefore, a lot of work is put into the development of fossil-free pathways. Plasma technology offers a fossil-free and flexible method for N<sub>2</sub>fixation that is compatible with renewable energy sources. We present here a pulsed plasma jet for direct NO<sub><italic>x</italic></sub>production from air. The pulsed power allows for a record-low energy consumption (EC) of 0.42 MJ (mol N)<sup>−1</sup>. This is the lowest reported EC in plasma-based N<sub>2</sub>fixation at atmospheric pressure thus far. We compare our experimental data with plasma chemistry modelling, and obtain very good agreement. Hence, we can use our model to explain the underlying mechanisms responsible for this low EC. The pulsed power and the corresponding pulsed gas temperature are the reason for the very low EC: they provide a strong vibrational–translational non-equilibrium and promote the non-thermal Zeldovich mechanism. This insight is important for the development of the next generation of plasma sources for energy-efficient NO<sub><italic>x</italic></sub>production. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000739578400001 | Publication Date |
2021-12-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | H2020 European Research Council, grant agreement no. 810182 – SCOPE ERC Synergy project ; Herculesstichting; Fonds Wetenschappelijk Onderzoek, EOS ID 30505023 FWO grant ID GoF9618n ; Universiteit Antwerpen; This research was supported by the Excellence of Science FWO-FNRS project (NITROPLASM, FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI) and the UAntwerpen. We thank E. H. Choi and coworkers from the Plasma Bioscience Research Center (Korea) for providing the Soft Jet plasma source, as well as K. van’t Veer and C. Verheyen for the fruitful discussion on the electron loss fraction calculations. The graphical abstract was designed using resources from Flaticon.com. | Approved | Most recent IF: 9.8 | ||
| Call Number | PLASMANT @ plasmant @c:irua:185450 | Serial | 6906 | ||
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| Author | Thiruvottriyur Shanmugam, S.; Van Echelpoel, R.; Boeye, G.; Eliaerts, J.; Samanipour, M.; Ching, H.Y.V.; Florea, A.; Van Doorslaer, S.; Van Durme, F.; Samyn, N.; Parrilla, M.; De Wael, K. | ||||
| Title | Towards developing a screening strategy for ecstasy : revealing the electrochemical profile | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemelectrochem | Abbreviated Journal | Chemelectrochem |
| Volume | 8 | Issue | 24 | Pages | 4826-4834 |
| 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 | This article describes the development of an electrochemical screening strategy for 3,4-methylenedioxymethamphetamine (MDMA), the regular psychoactive compound in ecstasy (XTC) pills. We have investigated the specific electrochemical profile of MDMA and its electro-oxidation mechanisms at disposable graphite screen-printed electrodes. We have proved that the formation of a radical cation and subsequent reactions are indeed responsible for the electrode surface passivation, as evidenced by using electron paramagnetic resonance spectroscopy and electrochemistry. Thereafter, pure cutting agents and MDMA as well as simulated binary mixtures of compounds with MDMA were subjected to square wave voltammetry at pH 7 to understand the characteristic electrochemical profile. An additional measurement at pH 12 was able to resolve false positives and negatives occurring at pH 7. Finally, validation of the screening strategy was done by measuring a set of ecstasy street samples. Overall, our proposed electrochemical screening strategy has been demonstrated for the rapid, sensitive, and selective detection of MDMA, resolving most of the false positives and negatives given by the traditional Marquis color tests, thus exhibiting remarkable promises for the on-site screening of MDMA. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000735883700020 | Publication Date |
2021-12-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2196-0216 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.136 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.136 | |||
| Call Number | UA @ admin @ c:irua:184371 | Serial | 8680 | ||
| Permanent link to this record | |||||
| Author | Gerrits, N. | ||||
| Title | Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume | 12 | Issue | 51 | Pages | 12157-12164 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000734045900001 | Publication Date |
2021-12-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.353 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.353 | |||
| Call Number | UA @ admin @ c:irua:184717 | Serial | 7413 | ||
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| Author | Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D. | ||||
| Title | Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | Issue | Pages | jacs.1c05357 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The differentiation between missing linker defects and missing cluster defects in MOFs is difficult, thereby limiting the ability to correlate materials properties to a specific type of defects. Herein, we present a novel and easy synthesis strategy for the creation of solely “missing cluster defects” by preparing mixed-metal (Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn nodes. The resulting material has the reo UiO-66 structure, typical for well-defined missing cluster defects. The missing clusters are thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM at a low dose (1.5 pA), and XANES/EXAFS analysis. We show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster UiO-66 in CO2 sorption and heterogeneous catalysis. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000730569500001 | Publication Date |
2021-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 29 | Open Access | OpenAccess |
| Notes | Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB | Approved | Most recent IF: 13.858 | ||
| Call Number | EMAT @ emat @c:irua:183951 | Serial | 6833 | ||
| Permanent link to this record | |||||