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Author	Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J.
Title	Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art			Type	A1 Journal article
Year	2021	Publication	Coordination Chemistry Reviews	Abbreviated Journal	Coordin Chem Rev
Volume	430	Issue		Pages	213655
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000615299000008	Publication Date	2020-12-13
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0010-8545	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.324	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 13.324
Call Number	UA @ admin @ c:irua:176731			Serial	6715
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Author	Chizhov, As.; Rumyantseva, Mn.; Drozdov, Ka.; Krylov, Iv.; Batuk, M.; Hadermann, J.; Filatova, Dg.; Khmelevsky, No.; Kozlovsky, Vf.; Maltseva, Ln.; Gaskov, Am.
Title	Photoresistive gas sensor based on nanocrystalline ZnO sensitized with colloidal perovskite CsPbBr3 nanocrystals			Type	A1 Journal article
Year	2021	Publication	Sensors And Actuators B-Chemical	Abbreviated Journal	Sensor Actuat B-Chem
Volume	329	Issue		Pages	129035
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	The development of sensor materials of which gas sensitivity activates under light illumination is of great importance for the design of portable gas analyzers with low power consumption. In the present work a ZnO/CsPbBr3 nanocomposite based on nanocrystalline ZnO and colloidal cubic-shaped perovskite CsPbBr3 nanocrystals (NCs) capped by oleic acide and oleylamine was synthesized. The individual materials and obtained nanocomposite are characterized by x-ray diffraction, low-temperature nitrogen adsorption, x-ray photoelectron spectroscopy, high angle annular dark field scanning transmission electron microscopy with energy-dispersive Xray spectroscopy mapping and UV-vis absorption spectroscopy. The spectral dependence of the photoconductivity of the ZnO/CsPbBr3 nanocomposite reveals a well-defined peak that strongly correlates with the its optical absorption spectrum. The nanocomposite ZnO/CsPbBr3 shows enhanced photoresponse under visible light illumination (lambda(max) = 470 nm, 8 mW/cm(2)) in air, oxygen and argone, compared with pure nanocrystalline ZnO. Under periodic illumination in the temperature range of 25-100 degrees C, the ZnO/CsPbBr3 nanocomposite shows a sensor response to 0.5-3.0 ppm NO2, unlike pure nanocrystalline ZnO matrix, which demonstrates sensor sensitivity to NO2 under the same conditions above 100 degrees C. The effects of humidity on the sensor signal and photoresponse are also discussed.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000612060700009	Publication Date	2020-10-25
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	5.401	Times cited		Open Access	OpenAccess
Notes	The reported study was funded by RFBR according to the research project N◦ 18-33-01004 and in part by a grant from the St. Petersburg State University – Event 3-2018 (id: 46380300). Element mapping for sensors were supported by M.V. Lomonosov Moscow State University Program of Development (X-ray fluorescence spectrometer Tornado M4 plus).			Approved	Most recent IF: 5.401
Call Number	EMAT @ emat @c:irua:176123			Serial	6707
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Author	Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A.
Title	How gas flow design can influence the performance of a DBD plasma reactor for dry reforming of methane			Type	A1 Journal article
Year	2021	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
Volume	405	Issue		Pages	126618
Keywords	A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT)
Abstract	DBD plasma reactors are commonly used in a static ‘one inlet – one outlet’ design that goes against reactor design principles for multi-component reactions, such as dry reforming of methane (DRM). Therefore, in this paper we have developed a novel reactor design, and investigated how the shape and size of the reaction zone, as well as gradual gas addition, and the method of mixing CO2 and CH4 can influence the conversion and product com position of DRM. Even in the standard ‘one inlet – one outlet’ design, the direction of the gas flow (i.e. short or long path through the reactor, which defines the gas velocity at fixed residence time), as well as the dimensions of the reaction zone and the power delivery to the reactor, largely affect the performance. Using gradual gas addition and separate plasma activation zones for the individual gases give increased conversions within the same operational parameters, by optimising mixing ratios and kinetics. The choice of the main (pre-activated) gas and the direction of gas flow largely affect the conversion and energy cost, while the gas inlet position during separate addition only influences the product distribution.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000626511800005	Publication Date	2020-08-12
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.216	Times cited		Open Access	OpenAccess
Notes	Interreg; Flanders; FWO; University of Antwerp; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund 13 for Scientific Research (FWO; grant number: G.0254.14N), and an IOFSBO (SynCO2Chem) project from the University of Antwerp.			Approved	Most recent IF: 6.216
Call Number	PLASMANT @ plasmant @c:irua:170609			Serial	6410
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Author	Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A.
Title	On the kinetics and equilibria of plasma-based dry reforming of methane			Type	A1 Journal article
Year	2021	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
Volume	405	Issue		Pages	126630
Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Plasma reactors are interesting for gas-based chemical conversion but the fundamental relation between the plasma chemistry and selected conditions remains poorly understood. Apparent kinetic parameters for the loss and formation processes of individual components of gas conversion processes, can however be extracted by performing experiments in an extended residence time range (2–75 s) and ﬁtting the gas composition to a ﬁrstorder kinetic model of the evolution towards partial chemical equilibrium (PCE). We speciﬁcally investigated the diﬀerences in kinetic characteristics and PCE state of the CO2 dissociation and CH4 reforming reactions in a dielectric barrier discharge reactor (DBD), how these are mutually aﬀected when combining both gases in the dry reforming of methane (DRM) reaction, and how they change when a packing material (non-porous SiO2) is added to the reactor. We ﬁnd that CO2 dissociation is characterized by a comparatively high reaction rate of 0.120 s−1 compared to CH4 reforming at 0.041 s−1; whereas CH4 reforming reaches higher equilibrium conversions, 82% compared to 53.6% for CO2 dissociation. Combining both feed gases makes the DRM reaction to proceed at a relatively high rate (0.088 s−1), and high conversion (75.4%) compared to CO2 dissociation, through accessing new chemical pathways between the products of CO2 and CH4. The addition of the packing material can also distinctly inﬂuence the conversion rate and position of the equilibrium, but its precise eﬀect depends strongly on the gas composition. Comparing diﬀerent CO2:CH4 ratios reveals the delicate balance of the combined chemistry. CO2 drives the loss reactions in DRM, whereas CH4 in the mixture suppresses back reactions. As a result, our methodology provides some of the insight necessary to systematically tune the conversion process.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000621197700003	Publication Date	2020-08-12
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.216	Times cited		Open Access	OpenAccess
Notes	The authors acknowledge ﬁnancial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientiﬁc Research (FWO; grant number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp.			Approved	Most recent IF: 6.216
Call Number	PLASMANT @ plasmant @c:irua:172458			Serial	6411
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Author	Cui, W.; Hu, Z.-Y.; Unocic, R.R.; Van Tendeloo, G.; Sang, X.
Title	Atomic defects, functional groups and properties in MXenes			Type	A1 Journal article
Year	2021	Publication	Chinese Chemical Letters	Abbreviated Journal	Chinese Chem Lett
Volume	32	Issue	1	Pages	339-344
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties (e.g., electron transport, Li' adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000618541800057	Publication Date	2020-04-17
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1001-8417	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.932	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 1.932
Call Number	UA @ admin @ c:irua:177568			Serial	6777
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Author	Li, W.; Tong, W.; Yadav, A.; Bladt, E.; Bals, S.; Funston, A.M.; Etheridge, J.
Title	Shape control beyond the seeds in gold nanoparticles			Type	A1 Journal article
Year	2021	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
Volume	33	Issue	23	Pages	9152-9164
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	In typical seed-mediated syntheses of metal nanocrystals, the shape of the nanocrystal is determined largely by the seed nucleation environment and subsequent growth environment (where “environment” refers to the chemical environment, including the surfactant and additives). In this approach, crystallinity is typically determined by the seeds, and surfaces are controlled by the environment(s). However, surface energies, and crystallinity, are both influenced by the choice of environment(s). This limits the permutations of crystallinity and surface facets that can be mixed and matched to generate new nanocrystal morphologies. Here, we control post-seed growth to deliberately incorporate twin planes during the growth stage to deliver new final morphologies, including twinned cubes and bipyramids from single-crystal seeds. The nature and number of twin planes, together with surfactant control of facet growth, define the final nanoparticle morphology. Moreover, by breaking symmetry, the twin planes introduce new facet orientations. This additional mechanism opens new routes for the synthesis of different morphologies and facet orientations.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000753956100012	Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0897-4756; 1520-5002	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	9.466	Times cited	3	Open Access	Not_Open_Access
Notes	This work was supported by the Australian Research Council (ARC) Grants DP160104679 and CE170100026 and used microscopes at the Monash Centre for Electron Microscopy funded by ARC Grants LE0454166, LE110100223, and LE140100104. W.L. thanks the support of the Australian Government Research Training Program (RTP) scholarship. W.T. thanks the Australian Department of Education and Monash University for the IPRS and APA scholarships. E.B. acknowledges financial support and a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors thank Dr. Matthew Weyland and Dr. Tim Peterson for helpful discussions. A.Y. thanks the support from Post Graduation Publication Award (PPA) scholarship from Monash University.			Approved	Most recent IF: 9.466
Call Number	UA @ admin @ c:irua:187229			Serial	7065
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Author	Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A.
Title	Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior			Type	A1 Journal article
Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	125	Issue	46	Pages	25816-25824
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1).
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000731170500008	Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited		Open Access	Not_Open_Access
Notes	A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the			Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:184866			Serial	7066
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Author	Imran, M.; Ramade, J.; Di Stasio, F.; De Franco, M.; Buha, J.; Van Aert, S.; Goldoni, L.; Lauciello, S.; Prato, M.; Infante, I.; Bals, S.; Manna, L.
Title	Alloy CsCd_xPb_1–xBr₃Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission			Type	A1 Journal article
Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
Volume	32	Issue		Pages	acs.chemmater.0c03825
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color stability of AMX3 perovskite NCs composed of two different M2+ cations. Here, we report the synthesis of blue-emitting Cs-oleate capped CsCdxPb1–xBr3 NCs, which exhibit a cubic perovskite phase containing Cd-rich domains of Ruddlesden–Popper phases (RP phases). The RP domains spontaneously transform into pure orthorhombic perovskite ones upon NC aging, and the emission color of the NCs shifts from blue to green over days. On the other hand, postsynthesis ligand exchange with various Cs-carboxylate or ammonium bromide salts, right after NC synthesis, provides monocrystalline NCs with cubic phase, highlighting the metastability of RP domains. When NCs are treated with Cs-carboxylates (including Cs-oleate), most of the Cd2+ ions are expelled from NCs upon aging, and the NCs phase evolves from cubic to orthorhombic and their emission color changes from blue to green. Instead, when NCs are coated with ammonium bromides, the loss of Cd2+ ions is suppressed and the NCs tend to retain their blue emission (both in colloidal dispersions and in electroluminescent devices), as well as their cubic phase, over time. The improved compositional and structural stability in the latter cases is ascribed to the saturation of surface vacancies, which may act as channels for the expulsion of Cd2+ ions from NCs.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000603288800034	Publication Date	2020-12-04
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	8.6	Times cited	44	Open Access	OpenAccess
Notes	European Commission; Fonds Wetenschappelijk Onderzoek, G.0267.18N ; H2020 European Research Council, 770887 815128 851794 ; We acknowledge funding from the FLAG-ERA JTC2019 project PeroGas. S.B., and S.V.A. acknowledges funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants #815128REALNANO and #770887PICOMETRICS) and from the Research Foundation Flanders (FWO, Belgium) through project funding G.0267.18N. F.D.S. acknowledges the funding from ERC starting grant NANOLED (851794). The computational work was carried out on the Dutch National e-infrastructure with the support of the SURF Cooperative; sygma			Approved	Most recent IF: 8.6; 2020 IF: 9.466
Call Number	EMAT @ emat @c:irua:174004			Serial	6659
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Author	Albrecht, W.; Bals, S.
Title	Fast Electron Tomography for Nanomaterials			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume		Issue		Pages	acs.jpcc.0c08939
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Electron tomography (ET) has become a well-established technique to visualize nanomaterials in three dimensions. A vast richness in information can be gained by ET, but the conventional acquisition of a tomography series is an inherently slow process on the order of 1 h. The slow acquisition limits the applicability of ET for monitoring dynamic processes or visualizing nanoparticles, which are sensitive to the electron beam. In this Perspective, we summarize recent work on the development of emerging experimental and computational schemes to enhance the data acquisition process. We particularly focus on the application of these fast ET techniques for beam-sensitive materials and highlight insight into dynamic transformations of nanoparticles under external stimuli, which could be gained by fast in situ ET. Moreover, we discuss challenges and possible solutions for simultaneously increasing the speed and quality of fast ET.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000608876900003	Publication Date	2020-11-27
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	26	Open Access	OpenAccess
Notes	H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 815128 ; The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grant No. 815128-REALNANO) and the European Commission (EUSMI). The authors furthermore acknowledge funding from the European Union’s Horizon 2020 research and innovation program, ESTEEM3. The authors also acknowledge contributions from all co-workers that have contributed over the years: J. Batenburg and co-workers, A. Béché, E. Bladt, L. Liz-Marzán and co-workers, H. Pérez Garza and co-workers, A. Skorikov, S. Skrabalak and co-workers, S. Van Aert, A. van Blaaderen and co-workers, H. Vanrompay, and J. Verbeeck.; sygma			Approved	Most recent IF: 3.7; 2020 IF: 4.536
Call Number	EMAT @ emat @c:irua:173965			Serial	6656
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Author	Michiels, R.; Engelmann, Y.; Bogaerts, A.
Title	Plasma Catalysis for CO₂Hydrogenation: Unlocking New Pathways toward CH₃OH			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	124	Issue	47	Pages	25859-25872
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Abstract	We developed a microkinetic model to reveal the eﬀects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we ﬁrst present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the eﬀect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they inﬂuence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000595545800023	Publication Date	2020-11-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.7	Times cited		Open Access	Not_Open_Access: Available from 15.07.2021
Notes	Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the ﬁnancial support from the Fund for Scientiﬁc Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
Call Number	PLASMANT @ plasmant @c:irua:173864			Serial	6443
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Author	Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K.
Title	Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds			Type	A1 Journal article
Year	2020	Publication	Journal Of The American Chemical Society	Abbreviated Journal	J Am Chem Soc
Volume	142	Issue	46	Pages	jacs.0c08691-19630
Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry
Abstract	In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000592911000024	Publication Date	2020-11-09
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0002-7863	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	15	Times cited		Open Access
Notes				Approved	Most recent IF: 15; 2020 IF: 13.858
Call Number	UA @ admin @ c:irua:173136			Serial	6488
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Author	Truta, F.; Florea, A.; Cernat, A.; Tertis, M.; Hosu, O.; De Wael, K.; Cristea, C.
Title	Tackling the problem of sensing commonly abused drugs through nanomaterials and (bio)recognition approaches			Type	A1 Journal article
Year	2020	Publication	Frontiers In Chemistry	Abbreviated Journal	Front Chem
Volume	8	Issue		Pages	561638
Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract	We summarize herein the literature in the last decade, involving the use of nanomaterials and various (bio)recognition elements, such as antibodies, aptamers and molecularly imprinted polymers, for the development of sensitive and selective (bio)sensors for illicit drugs with a focus on electrochemical transduction systems. The use and abuse of illicit drugs remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of “emerging pollutants,” as their consumption has increased tremendously in recent years. Nanomaterials, antibodies, aptamers and molecularly imprinted polymers have gained much attention over the last decade in the development of (bio)sensors for a myriad of applications. The applicability of these (nano)materials, functionalized or not, has significantly increased, and are therefore highly suitable for use in the detection of drugs. Lately, such functionalized nanoscale materials have assisted in the detection of illicit drugs fingerprints, providing large surface area, functional groups and unique properties that facilitate sensitive and selective sensing. The review discusses the types of commonly abused drugs and their toxicological implications, classification of functionalized nanomaterials (graphene, carbon nanotubes), their fabrication, and their application on real samples in different fields of forensic science. Biosensors for drugs of abuse from the last decade's literature are then exemplified. It also offers insights into the prospects and challenges of bringing the functionalized nanobased technology to the end user in the laboratories or in-field.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000589960100001	Publication Date	2020-11-04
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2296-2646	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	5.5	Times cited		Open Access
Notes				Approved	Most recent IF: 5.5; 2020 IF: 3.994
Call Number	UA @ admin @ c:irua:174278			Serial	8639
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Author	Xu, X.; Jones, M.A.; Cassidy, S.J.; Manuel, P.; Orlandi, F.; Batuk, M.; Hadermann, J.; Clarke, S.J.
Title	Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr₂CrO₂Cr₂As₂and Ba₂CrO₂Cr₂As₂			Type	A1 Journal article
Year	2020	Publication	Inorganic Chemistry	Abbreviated Journal	Inorg Chem
Volume	59	Issue	21	Pages	15898-15912
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	Sr2CrO2Cr2As2 and Ba2CrO2Cr2As2 with Cr2+ ions in CrO2 sheets and in CrAs layers crystallize with the Sr2Mn3Sb2O2 structure (space group I4/mmm, Z = 2) and lattice parameters a = 4.00800(2) Å, c = 18.8214(1) Å (Sr2CrO2Cr2As2) and a = 4.05506(2) Å, c = 20.5637(1) Å (Ba2CrO2Cr2As2) at room temperature. Powder neutron diffraction reveals checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the arsenide layers below TN1Sr, of 600(10) K (Sr2CrO2Cr2As2) and TN1Ba 465(5) K (Ba2CrO2Cr2As2) with the moments initially directed perpendicular to the layers in both compounds. Checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the oxide layer below 230(5) K for Ba2CrO2Cr2As2 occurs with these moments also perpendicular to the layers, consistent with the orientation preferences of d4 moments in the two layers. In contrast, below 330(5) K in Sr2CrO2Cr2As2, the oxide layer Cr2+ moments are initially oriented in the CrO2 plane; but on further cooling, these moments rotate to become perpendicular to the CrO2 planes, while the moments in the arsenide layers rotate by 90° with the moments on the two sublattices remaining orthogonal throughout [behavior recently reported independently by Liu et al. [Liu et al. Phys. Rev. B 2018, 98, 134416]]. In Sr2CrO2Cr2As2, electron diffraction and high resolution powder X-ray diffraction data show no evidence for a structural distortion that would allow the two Cr2+ sublattices to couple, but high resolution neutron powder diffraction data suggest a small incommensurability between the magnetic structure and the crystal structure, which may account for the coupling of the two sublattices and the observed spin reorientation. The saturation values of the Cr2+ moments in the CrO2 layers (3.34(1) μB (for Sr2CrO2Cr2As2) and 3.30(1) μB (for Ba2CrO2Cr2As2)) are larger than those in the CrAs layers (2.68(1) μB for Sr2CrO2Cr2As2 and 2.298(8) μB for Ba2CrO2Cr2As2) reflecting greater covalency in the arsenide layers.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000588738100035	Publication Date	2020-11-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.6	Times cited		Open Access	OpenAccess
Notes	We thank the UK EPSRC (EP/M020517/1 and EP/P018874/ 1) and the Leverhulme Trust (RPG-2014-221) for funding and the ISIS pulsed neutron and muon source (RB1610357 and RB1700075) and the Diamond Light Source Ltd. (EE13284 and EE18786) for the award of beam time. We thank Dr. A. Baker and Dr. C. Murray for support on I11.			Approved	Most recent IF: 4.6; 2020 IF: 4.857
Call Number	EMAT @ emat @c:irua:176058			Serial	6704
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Author	van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A.
Title	Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	124	Issue	42	Pages	22871-22883
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Abstract	Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the ﬁlamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of ﬁlamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identiﬁed as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000585970300002	Publication Date	2020-10-22
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.7	Times cited		Open Access	OpenAccess
Notes	Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182-SCOPE ERC Synergy project). 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. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics.			Approved	Most recent IF: 3.7; 2020 IF: 4.536
Call Number	PLASMANT @ plasmant @c:irua:173587			Serial	6428
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Author	Schram, J.; Parrilla, M.; Sleegers, N.; Samyn, N.; Bijvoets, S.M.; Heerschop, M.W.J.; van Nuijs, A.L.N.; De Wael, K.
Title	Identifying Electrochemical Fingerprints of Ketamine with Voltammetry and Liquid Chromatography–Mass Spectrometry for Its Detection in Seized Samples			Type	A1 Journal article
Year	2020	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
Volume	92	Issue	19	Pages	13485-13492
Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
Abstract	Herein, a straightforward electrochemical approach for the determination of ketamine in street samples and seizures is presented by employing screen-printed electrodes (SPE). Square wave voltammetry (SWV) is used to study the electrochemical behavior of the illicit drug, thus profiling the different oxidation states of the substance at different pHs. Besides, the oxidation pathway of ketamine on SPE is investigated for the first time with liquid chromatography–high-resolution mass spectrometry. Under the optimized conditions, the calibration curve of ketamine at buffer solution (pH 12) exhibits a sensitivity of 8.2 μA μM–1, a linear relationship between 50 and 2500 μM with excellent reproducibility (RSD = 2.2%, at 500 μM, n = 7), and a limit of detection (LOD) of 11.7 μM. Subsequently, binary mixtures of ketamine with adulterants and illicit drugs are analyzed with SWV to investigate the electrochemical fingerprint. Moreover, the profile overlapping between different substances is addressed by the introduction of an electrode pretreatment and the integration of a tailor-made script for data treatment. Finally, the approach is tested on street samples from forensic seizures. Overall, this system allows for the on-site identification of ketamine by law enforcement agents in an easy-to-use and rapid manner on cargos and seizures, thereby disrupting the distribution channel and avoiding the illicit drug reaching the end-user.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000580426800091	Publication Date	2020-10-06
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0003-2700	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	7.4	Times cited		Open Access
Notes	Universiteit Antwerpen; H2020 Societal Challenges, 833787 ; Fonds Wetenschappelijk Onderzoek, 1S3765817N 1SB8120N ;			Approved	Most recent IF: 7.4; 2020 IF: 6.32
Call Number	AXES @ axes @c:irua:170523			Serial	6435
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Author	Monico, L.; Cotte, M.; Vanmeert, F.; Amidani, L.; Janssens, K.; Nuyts, G.; Garrevoet, J.; Falkenberg, G.; Glatzel, P.; Romani, A.; Miliani, C.
Title	Damages induced by synchrotron radiation-based X-ray microanalysis in chrome yellow paints and related Cr-compounds : assessment, quantification, and mitigation strategies			Type	A1 Journal article
Year	2020	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
Volume	92	Issue	20	Pages	14164-14173
Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract	Synchrotron radiation (SR)-based X-ray methods are powerful analytical tools for several purposes. They are widely used to probe the degradation mechanisms of inorganic artists' pigments in paintings, including chrome yellows (PbCr1-xSxO4; 0 <= x <= 0.8), a class of compounds often found in Van Gogh masterpieces. However, the high intensity and brightness of SR beams raise important issues regarding the potential damage inflicted on the analyzed samples. A thorough knowledge of the SR X-ray sensitivity of each class of pigment in the painting matrix is therefore required to find analytical strategies that seek to minimize the damage for preserving the integrity of the analyzed samples and to avoid data misinterpretation. Here, we employ a combination of Cr K-edge X-ray absorption near-edge structure spectroscopy, Cr-K-beta X-ray emission spectroscopy, and X-ray diffraction to monitor and quantify the effects of SR X-rays on the stability of chrome yellows and related Cr compounds and to define mitigation strategies. We found that the SR X-ray beam exposure induces changes in the oxidation state and local coordination environment of Cr ions and leads to a loss of the compound's crystalline structure. The extent of X-ray damage depends on some intrinsic properties of the samples (chemical composition of the pigment and the presence/absence and nature of the binder). It can be minimized by optimizing the overall fluence/dose released to the samples and by working in vacuum and under cryogenic conditions.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000584418100072	Publication Date	2020-09-21
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
Notes				Approved	Most recent IF: 7.4; 2020 IF: 6.32
Call Number	UA @ admin @ c:irua:174363			Serial	7754
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Author	Hollevoet, L.; Jardali, F.; Gorbanev, Y.; Creel, J.; Bogaerts, A.; Martens, J.A.
Title	Towards green ammonia synthesis through plasma-driven nitrogen oxidation and catalytic reduction			Type	A1 Journal article
Year	2020	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
Volume		Issue		Pages
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Ammonia is an industrial large-volume chemical, with its main application in fertilizer production. It also attracts increasing attention as a green-energy vector. Over the past century, ammonia production has been dominated by the Haber-Bosch process, in which a mixture of nitrogen and hydrogen gas is converted to ammonia at high temperatures and pressures. Haber-Bosch processes with natural gas as the source of hydrogen are responsible for a significant share of the global CO(2)emissions. Processes involving plasma are currently being investigated as an alternative for decentralized ammonia production powered by renewable energy sources. In this work, we present the PNOCRA process (plasma nitrogen oxidation and catalytic reduction to ammonia), combining plasma-assisted nitrogen oxidation and lean NO(x)trap technology, adopted from diesel-engine exhaust gas aftertreatment technology. PNOCRA achieves an energy requirement of 4.6 MJ mol(-1)NH(3), which is more than four times less than the state-of-the-art plasma-enabled ammonia synthesis from N(2)and H(2)with reasonable yield (>1 %).
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000580489400001	Publication Date	2020-09-21
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	1	Open Access
Notes	; We gratefully acknowledge the 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). ;			Approved	Most recent IF: 16.6; 2020 IF: 11.994
Call Number	UA @ admin @ c:irua:173589			Serial	6634
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Author	Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C.
Title	Free energy barriers from biased molecular dynamics simulations			Type	A1 Journal article
Year	2020	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
Volume	153	Issue	11	Pages	114118
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000574665600004	Publication Date	2020-09-21
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.4	Times cited		Open Access
Notes	Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available.			Approved	Most recent IF: 4.4; 2020 IF: 2.965
Call Number	PLASMANT @ plasmant @c:irua:172456			Serial	6420
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Author	Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M.
Title	Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides			Type	A1 Journal article
Year	2020	Publication	Inorganic Chemistry	Abbreviated Journal	Inorg Chem
Volume	59	Issue	19	Pages	14058-14069
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000580381700028	Publication Date	2020-09-20
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	4.6	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 4.6; 2020 IF: 4.857
Call Number	UA @ admin @ c:irua:174331			Serial	6714
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Author	Bigiani, L.; Gasparotto, A.; Maccato, C.; Sada, C.; Verbeeck, J.; Andreu, T.; Morante, J.R.; Barreca, D.
Title	Dual improvement of beta-MnO₂ oxygen evolution electrocatalysts via combined substrate control and surface engineering			Type	A1 Journal article
Year	2020	Publication	Chemcatchem	Abbreviated Journal	Chemcatchem
Volume		Issue		Pages	1-10
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	The development of catalysts with high intrinsic activity towards the oxygen evolution reaction (OER) plays a critical role in sustainable energy conversion and storage. Herein, we report on the development of efficient (photo)electrocatalysts based on functionalized MnO(2)systems. Specifically,beta-MnO(2)nanostructures grown by plasma enhanced-chemical vapor deposition on fluorine-doped tin oxide (FTO) or Ni foams were decorated with Co(3)O(4)or Fe(2)O(3)nanoparticles by radio frequency sputtering. Upon functionalization, FTO-supported materials yielded a performance increase with respect to bare MnO2, with current densities at 1.65 Vvs. the reversible hydrogen electrode (RHE) up to 3.0 and 3.5 mA/cm(2)in the dark and under simulated sunlight, respectively. On the other hand, the use of highly porous and conductive Ni foam substrates enabled to maximize cooperative interfacial effects between catalyst components. The best performing Fe2O3/MnO(2)system provided a current density of 17.9 mA/cm(2)at 1.65 Vvs. RHE, an overpotential as low as 390 mV, and a Tafel slope of 69 mV/decade under dark conditions, comparing favorably with IrO(2)and RuO(2)benchmarks. Overall, the control of beta-MnO2/substrate interactions and the simultaneous surface property engineering pave the way to an efficient energy generation from abundant natural resources.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000571229000001	Publication Date	2020-09-18
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	5	Open Access	Not_Open_Access
Notes	; This work has been financially supported by Padova University DOR 2017-2019, P-DiSC #03BIRD2016-UNIPD and #03BIRD2018-UNIPD projects. A.G. acknowledges AMGA Foundation and INSTM Consortium. J.V. gratefully acknowledges funding from the GOA project “Solarpaint” of the University of Antwerp and the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717-ESTEEM3. ; esteem3TA; esteem3reported			Approved	Most recent IF: 4.5; 2020 IF: 4.803
Call Number	UA @ admin @ c:irua:171949			Serial	6493
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Author	Pacquets, L.; Irtem, E.; Neukermans, S.; Daems, N.; Bals, S.; Breugelmans, T.
Title	Size-controlled electrodeposition of Cu nanoparticles on gas diffusion electrodes in methanesulfonic acid solution			Type	A1 Journal article
Year	2020	Publication	Journal Of Applied Electrochemistry	Abbreviated Journal	J Appl Electrochem
Volume	51	Issue	2	Pages
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Abstract	In this paper electrodeposition is used to obtain Cu nanoparticles, as it allows good control over particle size and distribution. These Cu particles were deposited onto a gas diffusion electrode which increased the resulting surface area. Prior to deposition, the surface was pre-treated with NaOH, HNO3, MQ and TX100 to investigate the influence on the electrodeposition of Cu on the gas diffusion electrode (GDE). When using HNO3, the smallest particles with the most homogeneous distribution and high particle roughness were obtained. Once the optimal substrate was determined, we further demonstrated that by altering the electrodeposition parameters, the particle size and density could be tuned. On the one hand, increasing the nucleation potential led to a higher particle density resulting in smaller particles because of an increased competition between particles. Finally, the Cu particle size increased when applying a greater growth charge and growth potential. This fundamental study thus opens up a path towards the synthesis of supported Cu materials with increased surface areas, which is interesting from a catalytic point of view. Larger surface areas are generally correlated with a better catalyst performance and thus higher product yields. This research can contributed in obtaining new insides into the deposition of metallic nanoparticles on rough surfaces. [GRAPHICS] .
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000568651000001	Publication Date	2020-09-12
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0021-891x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	2.9	Times cited	3	Open Access	OpenAccess
Notes	; L. Pacquets was supported through a PhD fellowship strategic basic research (1S56918N) of the Research Foundation-Flanders (FWO). N. Daems was supported through a postdoctoral fellowship (12Y3919N-ND) of the Research Foundation-Flanders (FWO). S. Neukermans was supported through an FWO project grant (G093317N). This research was financed by the research counsel of the university of Antwerp (BOF-GOA 33928). The authors recognize the contribution of Thomas Kenis for analytical validation and methodology. ;			Approved	Most recent IF: 2.9; 2020 IF: 2.235
Call Number	UA @ admin @ c:irua:171588			Serial	6603
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Author	Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L.
Title	Plasma-driven catalysis: green ammonia synthesis with intermittent electricity			Type	A1 Journal article
Year	2020	Publication	Green Chemistry	Abbreviated Journal	Green Chem
Volume	22	Issue	19	Pages	6258-6287
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Abstract	Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000575015700002	Publication Date	2020-09-08
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	4	Open Access
Notes	; ;			Approved	Most recent IF: 9.8; 2020 IF: 9.125
Call Number	PLASMANT @ plasmant @c:irua:172671			Serial	6430
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Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D.
Title	Assessment of sulfur-functionalized MXenes for li-ion battery applications			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	124	Issue	39	Pages	21293-21304
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000577151900008	Publication Date	2020-09-01
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.7	Times cited	15	Open Access
Notes	; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
Call Number	UA @ admin @ c:irua:172693			Serial	6452
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Author	Sarikurt, S.; Kocabas, T.; Sevik, C.
Title	High-throughput computational screening of 2D materials for thermoelectrics			Type	A1 Journal article
Year	2020	Publication	Journal Of Materials Chemistry A	Abbreviated Journal	J Mater Chem A
Volume	8	Issue	37	Pages	19674-19683
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000573889000046	Publication Date	2020-08-31
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	11.9	Times cited		Open Access
Notes				Approved	Most recent IF: 11.9; 2020 IF: 8.867
Call Number	UA @ admin @ c:irua:193778			Serial	8039
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Author	Vermeiren, V.; Bogaerts, A.
Title	Plasma-Based CO₂Conversion: To Quench or Not to Quench?			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	124	Issue	34	Pages	18401-18415
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely aﬀects the performance. Therefore, we examine the eﬀect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy eﬃciency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low speciﬁc energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the eﬀects of quenching at diﬀerent plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the ﬁnal CO2 conversion. We also investigate the eﬀect of diﬀerent quenching cooling rates on the CO2 conversion and energy eﬃciency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000566481000003	Publication Date	2020-08-27
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		Open Access	OpenAccess
Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; This research was supported by the FWO project (grant no. G.0383.16N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182SCOPE ERC Synergy project). 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: 3.7; 2020 IF: 4.536
Call Number	PLASMANT @ plasmant @c:irua:172052			Serial	6407
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Author	Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M.
Title	Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure			Type	A1 Journal article
Year	2020	Publication	New Journal Of Chemistry	Abbreviated Journal	New J Chem
Volume	44	Issue	36	Pages	15785-15792
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000571972400054	Publication Date	2020-08-18
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.3	Times cited	7	Open Access
Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ;			Approved	Most recent IF: 3.3; 2020 IF: 3.269
Call Number	UA @ admin @ c:irua:171936			Serial	6561
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Author	Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
Title	Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
Volume	11	Issue	17	Pages	7363-7370
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000569375400061	Publication Date	2020-08-10
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	5.7	Times cited	24	Open Access
Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ;			Approved	Most recent IF: 5.7; 2020 IF: 9.353
Call Number	UA @ admin @ c:irua:171996			Serial	6546
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Author	Liu, F.; Meng, J.; Xia, F.; Liu, Z.; Peng, H.; Sun, C.; Xu, L.; Van Tendeloo, G.; Mai, L.; Wu, J.
Title	Origin of the extra capacity in nitrogen-doped porous carbon nanofibers for high-performance potassium ion batteries			Type	A1 Journal article
Year	2020	Publication	Journal Of Materials Chemistry A	Abbreviated Journal	J Mater Chem A
Volume	8	Issue	35	Pages	18079-18086
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	While graphite has limited capacity as an anode material for potassium-ion batteries, nitrogen-doped carbon materials are more promising as extra capacity can usually be produced. However, the mechanism behind the origin of the extra capacity remains largely unclear. Here, the potassium storage mechanisms have been systematically studied in freestanding and porous N-doped carbon nanofibers with an additional similar to 100 mA h g(-1)discharge capacity at 0.1 A g(-1). The extra capacity is generated in the whole voltage window range from 0.01 to 2 V, which corresponds to both surface/interface K-ion absorptions due to the pyridinic N and pyrrolic N induced atomic vacancies and layer-by-layer intercalation due to the effects of graphitic N. As revealed by transmission electron microscopy, the N-doped samples have a clear and enhanced K-intercalation reaction. Theoretical calculations confirmed that the micropores with pyridinic N and pyrrolic N provide extra sites to form bonds with K, resulting in the extra capacity at high voltage. The chemical absorption of K-ions occurring inside the defective graphitic layer will prompt fast diffusion of K-ions and full realization of the intercalation capacity at low voltage. The approach of preparing N-doped carbon-based materials and the mechanism revealed by this work provide directions for the development of advanced materials for efficient energy storage.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000569873400015	Publication Date	2020-08-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	11.9	Times cited	2	Open Access	OpenAccess
Notes	; F. Liu and J. S. Meng contributed equally to this work. This work was supported by the National Natural Science Foundation of China (51832004 and 51521001), the National Key Research and Development Program of China (2016YFA0202603), and the Natural Science Foundation of Hubei Province (2019CFA001). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX, 2020III002GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ;			Approved	Most recent IF: 11.9; 2020 IF: 8.867
Call Number	UA @ admin @ c:irua:172741			Serial	6573
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Author	Álvarez-Martín, A.; De Winter, S.; Nuyts, G.; Hermans, J.; Janssens, K.; van der Snickt, G.
Title	Multi-modal approach for the characterization of resin carriers in Daylight Fluorescent Pigments			Type	A1 Journal article
Year	2020	Publication	Microchemical Journal	Abbreviated Journal	Microchem J
Volume	159	Issue		Pages	105340
Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
Abstract	Almost seventy years after artists such as Frank Stella (1936), Andy Warhol (1928-1987), James Rosenquist (1933-2017), Herb Aach (1923-1985) and Richard Bowman (1918-2001) started to incorporate Daylight Fluorescent Pigments (DFPs) in their artworks, the extent of the conservation problems that are associated with these pigments has increased progressively. Since their first appearance on the market, their composition has constantly been improved in terms of permanency. However, conservation practices on the artworks that are used in, are complicated by the fact that the composition of DFPs is proprietary and the information provided by the manufactures is limited. To be able to propose adequate conservation strategies for artworks containing DFPs, a thorough understanding of the DFPs composition must be acquired. In contrast with previous research that concentrated on identification of the coloring dye, this paper focuses on the characterization of the resin, used as the carrier for the dye. The proposed approach, involving ATR-FTIR, SPME-GC-MS and XRF analysis, provided additional insights on the organic and inorganic components of the resin. Using this approach, we investigated historical DFPs and new formulations, as well as different series from the main manufacturing companies (DayGlo, Swada, Radiant Color and Kremer) in order to obtain a full characterization of DFPs used by the artists along the years. First, the initial PCA-assisted ATR-FTIR spectroscopy allowed for an efficient classification of the main monomers in the resin polymer. Next, a further distinction was made by mass spectrometry and XRF which were optimized to allow a more specific classification of the resin and for detection of additives. In this paper we show the potential of SPME-GC-MS, never applied for the characterization of artistic materials, at present undervalued for heritage science purposes. We anticipate that this information will be highly relevant in the future stability studies and for defining (preventive) conservation strategies of fluorescent artworks.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000598761400009	Publication Date	2020-07-30
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
Notes				Approved	Most recent IF: 4.8; 2020 IF: 3.034
Call Number	UA @ admin @ c:irua:175083			Serial	8286
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Author	Bigiani, L.; Andreu, T.; Maccato, C.; Fois, E.; Gasparotto, A.; Sada, C.; Tabacchi, G.; Krishnan, D.; Verbeeck, J.; Ramon Morante, J.; Barreca, D.
Title	Engineering Au/MnO₂ hierarchical nanoarchitectures for ethanol electrochemical valorization			Type	A1 Journal article
Year	2020	Publication	Journal Of Materials Chemistry A	Abbreviated Journal	J Mater Chem A
Volume	8	Issue	33	Pages	16902-16907
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	The design of eco-friendly electrocatalysts for ethanol valorization is an open challenge towards sustainable hydrogen production. Herein we present an original fabrication route to effective electrocatalysts for the ethanol oxidation reaction (EOR). In particular, hierarchical MnO(2)nanostructures are grown on high-area nickel foam scaffolds by a plasma-assisted strategy and functionalized with low amounts of optimally dispersed Au nanoparticles. This strategy leads to catalysts with a unique morphology, designed to enhance reactant-surface contacts and maximize active site utilization. The developed nanoarchitectures show superior performances for ethanol oxidation in alkaline media. We reveal that Au decoration boosts MnO(2)catalytic activity by inducing pre-dissociation and pre-oxidation of the adsorbed ethanol molecules. This evidence validates our strategy as an effective route for the development of green electrocatalysts for efficient electrical-to-chemical energy conversion.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000562931300008	Publication Date	2020-07-21
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	11.9	Times cited	16	Open Access	OpenAccess
Notes	; This work was financially supported by Padova University DOR 2016-2019 and P-DiSC #03BIRD2018-UNIPD OXYGENA projects, as well as by the INSTM Consortium (INSTMPD004 – NETTUNO), AMGA Foundation Mn4Energy project and Insubria University FAR2018. J. V. and D. K. acknowledge funding from the Flemish Government (Hercules), GOA project “Solarpaint” (Antwerp University) and European Union's H2020 programme under grant agreement no. 823717 ESTEEM3. The authors are grateful to Dr Gianluca Corr for skillful technical support. ; esteem3TA; esteem3reported			Approved	Most recent IF: 11.9; 2020 IF: 8.867
Call Number	UA @ admin @ c:irua:171989			Serial	6506
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