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	Author	Castanheiro, A.; Wuyts, K.; Hofman, J.; Nuyts, G.; De Wael, K.; Samson, R.
	Title	Morphological and elemental characterization of leaf-deposited particulate matter from different source types : a microscopic investigation			Type	A1 Journal article
	Year	2021	Publication	Environmental Science And Pollution Research	Abbreviated Journal	Environ Sci Pollut R
	Volume	28	Issue	20	Pages	25716-25732
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Particulate matter (PM) deposition on urban green enables the collection of particulate pollution from a diversity of contexts, and insight into the physico-chemical profiles of PM is key for identifying main polluting sources. This study reports on the morphological and elemental characterization of PM2-10 deposited on ivy leaves from five different environments (forest, rural, roadside, train, industry) in the region of Antwerp, Belgium. Ca. 40,000 leaf-deposited particles were thoroughly investigated by particle-based analysis using scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM/EDX) and their physico-chemical characteristics were explored for PM source apportionment purposes. The size distribution of all deposited particles was biased towards small-sized PM, with 32% of the particles smaller than 2.5 mu m (PM2.5) and median diameters of 2.80-3.09 mu m. The source type influenced both the particles' size and morphology (aspect ratio and shape), with roadside particles being overall the smallest in size and the most spherical. While forest and rural elemental profiles were associated with natural PM, the industry particles revealed the highest anthropogenic metal input. PM2-10 profiles for roadside and train sites were rather comparable and only distinguishable when evaluating the fine (2-2.5 mu m) and coarse (2.5-10 mu m) PM fractions separately, which enabled the identification of a larger contribution of combustion-derived particles (small, circular, Fe-enriched) at the roadside compared to the train. Random forest prediction model classified the source type correctly for 61-85% of the leaf-deposited PM. The still modest classification accuracy denotes the influence of regional background PM and demands for additional fingerprinting techniques to facilitate source apportionment. Nonetheless, the obtained results demonstrate the utility of leaf particle-based analysis to fingerprint and pinpoint source-specific PM, particularly when considering both the composition and size of leaf-deposited particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000609067300006	Publication Date	2021-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0944-1344; 1614-7499	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.741	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.741
	Call Number	UA @ admin @ c:irua:176082			Serial	8282
Permanent link to this record



	Author	Schram, J.; Thiruvottriyur Shanmugam, S.; Sleegers, N.; Florea, A.; Samyn, N.; van Nuijs, A.L.N.; De Wael, K.
	Title	Local conversion of redox inactive molecules into redox active ones : a formaldehyde based strategy for the electrochemical detection of illicit drugs containing primary and secondary amines			Type	A1 Journal article
	Year	2021	Publication	Electrochimica Acta	Abbreviated Journal	Electrochim Acta
	Volume	367	Issue		Pages	137515
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
	Abstract	Electrochemical techniques have evidenced to be highly suitable for the development of portable, rapid and accurate screening methods for the detection of illicit drugs in seized samples. However, the redox inactivity of primary amines, one of the most common functional groups of illicit drugs, masks voltammetric detection in aqueous environment at carbon electrodes and, therefore, leads to false negative results if only these primary amines are present in the structures. This work explores the feasibility of a derivatisation approach that introduces formaldehyde in the measuring conditions in order to achieve methylation, via an Eschweiler-Clarke mechanism, of illicit drugs containing primary and secondary amines, using amphetamine (AMP) and methamphetamine (MET) as model molecules. As a result the electrochemical fingerprint is enriched and thereby the detectability enhanced. A combination of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOFMS) and square-wave voltammetric (SWV) measurements is employed to identify reaction products and link them to the observed redox peaks. Although an alkaline environment (pH 12.0) proved to increase the reaction yield, a richer electrochemical fingerprint (EF) is obtained in neutral conditions (pH 7.0). Similarly, the addition of formate improved the reaction conversion but reduced the EF by eliminating a redox peak that is attributed to side products formed in the absence of formate. To illustrate the applicability, the derivatisation strategy is applied to several prominent illicit drugs containing primary and secondary amines to demonstrate its EF enriching capabilities. Finally, real street samples from forensic seizures are analysed. Overall, this strategy unlocks the detectability of the hitherto undetectable AMP and other drugs only containing primary amines, while strongly facilitating the identification of MET and analogues. These findings are not limited to illicit drugs, the insights can ultimately be applied to other target molecules containing similar functional groups. (C) 2020 Published by Elsevier Ltd.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000607620700010	Publication Date	2020-11-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-4686	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.798	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.798
	Call Number	UA @ admin @ c:irua:176083			Serial	8177
Permanent link to this record



	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	Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M.
	Title	Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes			Type	A1 Journal article
	Year	2021	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	13	Issue	2	Pages	922-929
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000610368100035	Publication Date	2020-12-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	3	Open Access	Not_Open_Access
	Notes	; ;			Approved	Most recent IF: 7.367
	Call Number	UA @ admin @ c:irua:176141			Serial	6690
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	Author	Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
	Title	MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	54	Issue	15	Pages	155303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000613849300001	Publication Date	2021-01-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	Not_Open_Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ;			Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:176167			Serial	6693
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	Author	Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C.
	Title	Effect of chemical modification on electronic transport properties of carbyne			Type	A1 Journal article
	Year	2021	Publication	Journal Of Computational Electronics	Abbreviated Journal	J Comput Electron
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000617664900001	Publication Date	2021-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1569-8025	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.526	Times cited		Open Access	OpenAccess
	Notes	Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N.			Approved	Most recent IF: 1.526
	Call Number	PLASMANT @ plasmant @c:irua:176169			Serial	6708
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	Author	Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K.
	Title	Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis			Type	A1 Journal article
	Year	2021	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
	Volume	93	Issue	4	Pages	2394-2402
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
	Abstract	The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000618089100063	Publication Date	2021-01-04
	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	6.32	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:176206			Serial	7864
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	Author	Legrand, S.
	Title	Advanced chemical imaging of artworks			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	315 p.
	Keywords	Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Last century the field of heritage sciences expanded beyond imagination. The inventions of X-ray radiography and infrared reflectography allowed experts to investigate paintings below the surface as well. More recent developments led to the advent of the field of hyperspectral imaging, to which the advanced chemical imaging methods, used in this thesis work, belong. These techniques not only allow to identify the components present in artworks, but also to visualize their distribution over these objects. The resulting distribution maps permit a broader public to interpret the scientific data and to relate these results with the artwork itself. During this thesis work a range of flat artworks were investigated in a non-destructive manner using mainly two macroscopic imaging techniques: macroscopic X-ray fluorescence scanning and macroscopic Fourier transformed mid-infrared scanning in reflectance mode. The resulting images were sometimes supplemented with microscopic techniques on a minute selection of samples to fully understand the layer build-up, composition and distribution of these materials over the stratigraphy. Illuminated manuscripts pushed the interpretation of the macroscopic imaging techniques: due to the impossibility of sampling, all answers had to be obtained non-destructively. Documenting masterpieces such as the Ghent Altarpiece by means of chemical imaging techniques, helped the restoration team, assisted by the international commission to make the daring decision of manually removing the non-original paint layers. Scanning stained-glass windows allowed experts to document the panels, create situation reports, identify later infills and guide the restoration process in a more efficient manner. By initially applying non-destructive imaging techniques, many of the research/conservation questions could already be answered. Based on the resulting distribution maps, only a very limited amount of sampling was required to obtain a representative set to answer the remaining questions. In most cases the combination of multiple methods was necessary to fully understand the situation. A similar trend could be seen in the research field: the collaboration between divergent disciples was often required in order to explain all observations. In order to completely break through, the scanning speed of these techniques has to increase even more in order to cover an acceptable surface in one workday. Parallel with the operational speed, the (basic) data treatment should also be streamlined more in order to allow a broader user group to access the results. Once these two improvements are carried out, these techniques become accessible to a larger public.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:176342			Serial	7420
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	Author	Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K.
	Title	Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures			Type	A1 Journal article
	Year	2021	Publication	Sensors And Actuators B-Chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	337	Issue		Pages	129819
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640386500001	Publication Date	2021-03-19
	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				Approved	Most recent IF: 5.401
	Call Number	UA @ admin @ c:irua:176353			Serial	7762
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	Author	Moiseeva, E.O.; Trashin, S.; Korostei, Y.S.; Khan, S.U.; Kosov, A.D.; De Wael, K.; Dubinina, T.V.; Tomilova, L.G.
	Title	Electrochemical and spectroelectrochemical studies of tert-butyl-substituted aluminum phthalocyanine			Type	A1 Journal article
	Year	2021	Publication	Polyhedron	Abbreviated Journal	Polyhedron
	Volume	200	Issue		Pages	115136
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Tetra-tert-butylphthalocyanine aluminum (III) chloride was studied by voltammetric and potential-resolved spectroelectrochemical methods in a non-coordinating solvent o-dichlorobenzene. Five redox transitions were found including two oxidation waves at 0.18 and 0.90 V and three reduction waves at −1.28, −1.65, and −2.63 V vs. Fc+/Fc. Electrochemical reversibility of the first oxidation and reduction processes was assessed by using the diagnostic criteria of cyclic voltammetry. First comprehensive spectroelectrochemical characterization of oxidation of the aluminum phthalocyanine is reported. Moreover, potential-resolved spectroelectrochemical titration revealed strong influence of aggregation on the UV–vis spectra and the half-wave potentials of the first oxidation transition and disclosed the presence of the partially oxidized complex in the initial solution, which noticeably affected the spectrum of the neutral form.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640386000006	Publication Date	2021-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0277-5387	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.926	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.926
	Call Number	UA @ admin @ c:irua:176389			Serial	7860
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	Author	Lin, A.; Razzokov, J.; Verswyvel, H.; Privat-Maldonado, A.; De Backer, J.; Yusupov, M.; Cardenas De La Hoz, E.; Ponsaerts, P.; Smits, E.; Bogaerts, A.
	Title	Oxidation of Innate Immune Checkpoint CD47 on Cancer Cells with Non-Thermal Plasma			Type	A1 Journal article
	Year	2021	Publication	Cancers	Abbreviated Journal	Cancers
	Volume	13	Issue	3	Pages	579
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE)
	Abstract	Non-thermal plasma (NTP) therapy has been emerging as a promising cancer treatment strategy, and recently, its ability to locally induce immunogenic cancer cell death is being unraveled. We hypothesized that the chemical species produced by NTP reduce immunosuppressive surface proteins and checkpoints that are overexpressed on cancerous cells. Here, 3D in vitro tumor models, an in vivo mouse model, and molecular dynamics simulations are used to investigate the effect of NTP on CD47, a key innate immune checkpoint. CD47 is immediately modulated after NTP treatment and simulations reveal the potential oxidized salt-bridges responsible for conformational changes. Umbrella sampling simulations of CD47 with its receptor, signal-regulatory protein alpha (SIRPα), demonstrate that the induced-conformational changes reduce its binding affinity. Taken together, this work provides new insight into fundamental, chemical NTP-cancer cell interaction mechanisms and a previously overlooked advantage of present NTP cancer therapy: reducing immunosuppressive signals on the surface of cancer cells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000614960600001	Publication Date	2021-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2072-6694	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	We thank Erik Fransen (University of Antwerp; Antwerp, Belgium) for his help and guidance on the statistical analysis.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:176455			Serial	6709
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	Author	Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E.
	Title	The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Chemical Communications	Abbreviated Journal	Chem Commun
	Volume	57	Issue	15	Pages	1903-1906
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620719300011	Publication Date	2021-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.319	Times cited	5	Open Access	OpenAccess
	Notes	European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma;			Approved	Most recent IF: 6.319
	Call Number	EMAT @ emat @c:irua:176542			Serial	6702
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	Author	Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
	Title	First-principles study of defects at Σ3 grain boundaries in CuGaSe2			Type	A1 Journal article
	Year	2021	Publication	Solid State Communications	Abbreviated Journal	Solid State Commun
	Volume		Issue		Pages	114263
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
	Abstract	We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000652668500013	Publication Date	2021-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	1	Open Access	OpenAccess
	Notes	Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 1.554
	Call Number	EMAT @ emat @c:irua:176544			Serial	6703
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	Author	Zhang, Q.‐Z.; Zhang, L.; Yang, D.‐Z.; Schulze, J.; Wang, Y.‐N.; Bogaerts, A.
	Title	Positive and negative streamer propagation in volume dielectric barrier discharges with planar and porous electrodes			Type	A1 Journal article
	Year	2021	Publication	Plasma Processes And Polymers	Abbreviated Journal	Plasma Process Polym
	Volume	18	Issue	4	Pages	2000234
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The spatiotemporal dynamics of volume and surface positive and negative streamers in a pintoplate volume dielectric barrier discharge is investigated in this study. The discharge characteristics are found to be completely different for positive and negative streamers. First, the spatial propagation of a positive streamer is found to rely on electron avalanches caused by photo-electrons in front of the streamer head, whereas this is not the case for negative streamers. Second, our simulations reveal an interesting phenomenon of floating positive surface discharges, which develop when a positive streamer reaches a dielectric wall and which explain the experimentally observed branching characteristics. Third, we report for the first time, the interactions between a positive streamer and dielectric pores, in which both the pore diameter and depth affect the evolution of a positive streamer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000617876700001	Publication Date	2021-02-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited		Open Access	OpenAccess
	Notes	Dalian University of Technology, DUT19RC(3)045 ; National Natural Science Foundation of China, 12020101005 ; Deutsche Forschungsgemeinschaft, SFB 1316 project A5 ; Universiteit Antwerpen, TOP‐BOF ; The authors acknowledge financial support from the TOP-BOF project of the University of Antwerp. This study was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Funding by the German Research Foundation (DFG) in the frame of the Collaborative Research Center SFB 1316, project A5, National Natural Science Foundation of China (No. 12020101005), and the Scientific Research Foundation from Dalian University of Technology (DUT19RC(3)045) is also acknowledged.			Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @c:irua:176565			Serial	6744
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	Author	Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B.
	Title	Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Physics	Abbreviated Journal	New J Phys
	Volume	23	Issue	2	Pages	023007
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000616114900001	Publication Date	2021-01-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.786
	Call Number	UA @ admin @ c:irua:176575			Serial	6741
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	Author	Imran, M.; Peng, L.; Pianetti, A.; Pinchetti, V.; Ramade, J.; Zito, J.; Di Stasio, F.; Buha, J.; Toso, S.; Song, J.; Infante, I.; Bals, S.; Brovelli, S.; Manna, L.
	Title	Halide perovskite-lead chalcohalide nanocrystal heterostructures			Type	A1 Journal article
	Year	2021	Publication	Journal Of The American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	143	Issue	3	Pages	1435-1446
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report the synthesis of colloidal CsPbX3-Pb4S3Br2 (X = Cl, Br, I) nanocrystal heterostructures, providing an example of a sharp and atomically resolved epitaxial interface between a metal halide perovskite and a non-perovskite lattice. The CsPbBr3-Pb4S3Br2 nanocrystals are prepared by a two-step direct synthesis using preformed subnanometer CsPbBr3 clusters. Density functional theory calculations indicate the creation of a quasi-type II alignment at the heterointerface as well as the formation of localized trap states, promoting ultrafast separation of photogenerated excitons and carrier trapping, as confirmed by spectroscopic experiments. Postsynthesis reaction with either Cl- or I- ions delivers the corresponding CsPbCI3-Pb4S3Br2 and CsPbI3-Pb4S3Br2 heterostructures, thus enabling anion exchange only in the perovskite domain. An increased structural rigidity is conferred to the perovskite lattice when it is interfaced with the chalcohalide lattice. This is attested by the improved stability of the metastable gamma phase (or “black” phase) of CsPbI3 in the CsPbI3-Pb4S3Br2 heterostructure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000614064400024	Publication Date	2021-01-15
	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	54	Open Access	OpenAccess
	Notes	This work was performed on the Dutch national e-infrastructure with the support of SURF Cooperative. L.P. and J.S. are thankful for the support by the National Key R&D Program of China (2018YFC0910600) and the National Natural Science Foundation of China (61775145). F.D.S. and S.B. acknowledge support by the European Research Council via the ERC-StG “NANOLED” (851794) and the ERC-Cog “REALNANO” (815128). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme through Grant Agreement No. 731019 (EUSMI). S.B., A.P., and V.P. gratefully acknowledge the financial support from the Italian Ministry of University and Research (MIUR) through grant “Dipartimenti di Eccellenza2017 Materials For Energy”.; sygma			Approved	Most recent IF: 13.858
	Call Number	UA @ admin @ c:irua:176584			Serial	6726
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	Author	Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M.
	Title	Confinement and edge effects on atomic collapse in graphene nanoribbons			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	3	Pages	035426
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000610779200008	Publication Date	2021-01-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	8	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:176585			Serial	6719
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	Author	Xia, C.; Pedrazo-Tardajos, A.; Wang, D.; Meeldijk, J.D.; Gerritsen, H.C.; Bals, S.; de Donega, C.M.
	Title	Seeded growth combined with cation exchange for the synthesis of anisotropic Cu2-xS/ZnS, Cu2-xS, and CuInS2 nanorods			Type	A1 Journal article
	Year	2021	Publication	Chemistry of materials	Abbreviated Journal
	Volume	33	Issue	1	Pages	102-116
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Colloidal copper(I) sulfide (Cu2-xS) nanocrystals (NCs) have attracted much attention for a wide range of applications because of their unique optoelectronic properties, driving scientists to explore the potential of using Cu2-xS NCs as seeds in the synthesis of heteronanocrystals to achieve new multifunctional materials. Herein, we developed a multistep synthesis strategy toward Cu2-xS/ZnS heteronanorods. The Janus-type Cu2-xS/ZnS heteronanorods are obtained by the injection of hexagonal high-chalcocite Cu2-xS seed NCs in a hot zinc oleate solution in the presence of suitable surfactants, 20 s after the injection of sulfur precursors. The Cu2-xS seed NCs undergo rapid aggregation and coalescence in the first few seconds after the injection, forming larger NCs that act as the effective seeds for heteronucleation and growth of ZnS. The ZnS heteronucleation occurs on a single (100) facet of the Cu2-xS seed NCs and is followed by fast anisotropic growth along a direction that is perpendicular to the c-axis, thus leading to Cu2-xS/ZnS Janus-type heteronanorods with a sharp heterointerface. Interestingly, the high-chalcocite crystal structure of the injected Cu2-xS seed NCs is preserved in the Cu2-xS segments of the heteronanorods because of the highthermodynamic stability of this Cu2-xS phase. The Cu2-xS/ZnS heteronanorods are subsequently converted into single-component Cu2-xS and CuInS2 nanorods by postsynthetic topotactic cation exchange. This work expands the possibilities for the rational synthesis of colloidal multicomponent heteronanorods by allowing the design principles of postsynthetic heteroepitaxial seeded growth and nanoscale cation exchange to be combined, yielding access to a plethora of multicomponent heteronanorods with diameters in the quantum confinement regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000610984700009	Publication Date	2020-12-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	10	Open Access	OpenAccess
	Notes	C.X. acknowledges China Scholarship Council (CSC) for the financial support (grant number 201406330055). C.d.M.D. acknowledges funding from the European Commission for access to the EMAT facilities (grant number EUSMI E180900184). D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). S.B. acknowledges support by means of the ERC Consolidator grant no. 815128 REALNANO. The authors thank Donglong Fu for XRD measurements.; sygma			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:176587			Serial	6732
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	Author	Yin, L.; Juneja, R.; Lindsay, L.; Pandey, T.; Parker, D.S.
	Title	Semihard iron-based permanent-magnet materials			Type	A1 Journal article
	Year	2021	Publication	Physical Review Applied	Abbreviated Journal	Phys Rev Appl
	Volume	15	Issue	2	Pages	024012
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000614707800002	Publication Date	2021-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.808	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ admin @ c:irua:176624			Serial	6734
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	Author	Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
	Title	Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal			Type	A1 Journal article
	Year	2021	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	32	Issue	21	Pages	215702
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000624531500001	Publication Date	2020-12-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.44
	Call Number	UA @ admin @ c:irua:176648			Serial	6740
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	Author	Song, C.-H.; Attri, P.; Ku, S.-K.; Han, I.; Bogaerts, A.; Choi, E.H.
	Title	Cocktail of reactive species generated by cold atmospheric plasma: oral administration induces non-small cell lung cancer cell death			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	54	Issue	18	Pages	185202
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, with 85% of all lung cancer reported as NSCLC. Moreover, there are no effective treatments in advanced NSCLC. This study shows for the first time that oral administration of plasma-treated water (PTW) can cure advanced NSCLC. The cold plasma in water generates a cocktail of reactive species, and oral administration of this cocktail to mice showed no toxicities even at the highest dose of PTW, after a single dose and repeated doses for 28 d in mice. In vivo studies reveal that PTW showed favorable anticancer effects on chemo-resistant lung cancer, similarly to gefitinib treatment as a reference drug in a chemo-resistant NSCLC model. The anticancer activities of PTW seem to be involved in inhibiting proliferation and angiogenesis and enhancing apoptosis in the cancer cells. Interestingly, the PTW contributes to enhanced immune response and improved cachexia in the model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000621503200001	Publication Date	2021-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	OpenAccess
	Notes	National Research Foundation (NRF) of Korea, NRF-2016K1A4A3914113 ; We gratefully acknowledge financial support from the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University.			Approved	Most recent IF: 2.588
	Call Number	PLASMANT @ plasmant @c:irua:176649			Serial	6747
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	Author	Li, C.-F.; Zhao, K.; Liao, X.; Hu, Z.-Y.; Zhang, L.; Zhao, Y.; Mu, S.; Li, Y.; Li, Y.; Van Tendeloo, G.; Sun, C.
	Title	Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes			Type	A1 Journal article
	Year	2021	Publication	Energy Storage Materials	Abbreviated Journal
	Volume	36	Issue		Pages	115-122
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The irreversible release of the lattice oxygen in layered cathodes is one of the major degradation mechanisms of lithium ion batteries, which accounts for a number of battery failures including the voltage/capacity fade, loss of cation ions and detachment of the primary particles, etc. Oxygen release is generally attributed to the stepwise thermodynamic controlled phase transitions from the layered to spinel and rock salt phases. Here, we report a strong kinetic effect from the mobility of cation ions, whose migration barrier can be significantly modulated by the phase epitaxy at the degrading interface. It ends up with a clear oxygen release heterogeneity and completely different reaction pathways between the thin and thick areas, as well as the interparticle valence boundaries, both of which widely exist in the mainstream cathode design with the secondary agglomerates. This work unveils the origin of the heterogenous oxygen release in the layered cathodes. It also sheds light on the rational design of cathode materials with enhanced oxygen stability by suppressing the cation migration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620584300009	Publication Date	2020-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:176654			Serial	6730
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	Author	Samae, V.; Cordier, P.; Demouchy, S.; Bollinger, C.; Gasc, J.; Koizumi, S.; Mussi, A.; Schryvers, D.; Idrissi, H.
	Title	Stress-induced amorphization triggers deformation in the lithospheric mantle			Type	A1 Journal article
	Year	2021	Publication	Nature	Abbreviated Journal	Nature
	Volume	591	Issue	7848	Pages	82-86
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The mechanical properties of olivine-rich rocks are key to determining the mechanical coupling between Earth's lithosphere and asthenosphere. In crystalline materials, the motion of crystal defects is fundamental to plastic flow(1-4.) However, because the main constituent of olivine-rich rocks does not have enough slip systems, additional deformation mechanisms are needed to satisfy strain conditions. Experimental studies have suggested a non-Newtonian, grain-size-sensitive mechanism in olivine involving grain-boundary sliding(5,6). However, very few microstructural investigations have been conducted on grain-boundary sliding, and there is no consensus on whether a single or multiple physical mechanisms are at play. Most importantly, there are no theoretical frameworks for incorporating the mechanics of grain boundaries in polycrystalline plasticity models. Here we identify a mechanism for deformation at grain boundaries in olivine-rich rocks. We show that, in forsterite, amorphization takes place at grain boundaries under stress and that the onset of ductility of olivine-rich rocks is due to the activation of grain-boundary mobility in these amorphous layers. This mechanism could trigger plastic processes in the deep Earth, where high-stress conditions are encountered (for example, at the brittle-plastic transition). Our proposed mechanism is especially relevant at the lithosphere-asthenosphere boundary, where olivine reaches the glass transition temperature, triggering a decrease in its viscosity and thus promoting grain-boundary sliding.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626921700014	Publication Date	2021-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0028-0836	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	40.137	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 40.137
	Call Number	UA @ admin @ c:irua:176656			Serial	6738
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	Author	Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J.
	Title	Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba)			Type	A1 Journal article
	Year	2021	Publication	Journal Of Solid State Chemistry	Abbreviated Journal	J Solid State Chem
	Volume	295	Issue		Pages	121914
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000615711800013	Publication Date	2020-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.299
	Call Number	UA @ admin @ c:irua:176663			Serial	6739
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	Author	Herzog, M.J.; Gauquelin, N.; Esken, D.; Verbeeck, J.; Janek, J.
	Title	Facile dry coating method of high-nickel cathode material by nanostructured fumed alumina (Al2O3) improving the performance of lithium-ion batteries			Type	A1 Journal article
	Year	2021	Publication	Energy technology	Abbreviated Journal
	Volume	9	Issue	4	Pages	2100028
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Surface coating is a crucial method to mitigate the aging problem of high-Ni cathode active materials (CAMs). By avoiding the direct contact of the CAM and the electrolyte, side reactions are hindered. Commonly used techniques like wet or ALD coating are time consuming and costly. Therefore, a more cost-effective coating technique is desirable. Herein, a facile and fast dry powder coating process for CAMs with nanostructured fumed metal oxides are reported. As the model case, the coating of high-Ni NMC (LiNi0.7Mn0.15Co0.15O2) by nanostructured fumed Al2O3 is investigated. A high coverage of the CAM surface with an almost continuous coating layer is achieved, still showing some porosity. Electrochemical evaluation shows a significant increase in capacity retention, cycle life and rate performance of the coated NMC material. The coating layer protects the surface of the CAM successfully and prevents side reactions, resulting in reduced solid electrolyte interface (SEI) formation and charge transfer impedance during cycling. A mechanism on how the coating layer enhances the cycling performance is hypothesized. The stable coating layer effectively prevents crack formation and particle disintegration of the NMC. In depth analysis indicates partial formation of LixAl2O3/LiAlO2 in the coating layer during cycling, enhancing lithium ion diffusivity and thus, also the rate performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000621000700001	Publication Date	2021-01-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2194-4296; 2194-4288	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	25	Open Access	OpenAccess
	Notes	The authors would like to thank Erik Peldszus and Steve Rienecker for the support with scanning electron microscopy and X-ray photoelectron spectroscopy analysis. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. N.G. and J.V. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp. Funding from the Flemish Research Fund (FWO) project G0F1320N is acknowledged.; Open access funding enabled and organized by Projekt DEAL.			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:176670			Serial	6724
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	Author	Demiroglu, I.; Sevik, C.
	Title	Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	8	Pages	085430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620346100007	Publication Date	2021-02-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:176671			Serial	7956
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	Author	Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C.
	Title	Reaction mechanisms of C(³P_J) and C⁺(²P_J) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	7	Pages	4205-4216
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000621595300016	Publication Date	2021-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. 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.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:176672			Serial	6742
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	Author	Samaee, V.; Dupraz, M.; Pardoen, T.; VAn Swygenhoven, H.; Schryvers, D.; Idrissi, H.
	Title	Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal			Type	A1 Journal article
	Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	12	Issue	1	Pages	962
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between single arm dislocation sources (SASs), often present in nanotwinned FCC metals, and CTB are still not well understood. Here, quantitative in-situ transmission electron microscopy (TEM) observations of these mechanisms under tensile loading are performed on submicron Ni bi-crystal. We report that the absorption of curved screw dislocations at the CTB leads to the formation of constriction nodes connecting pairs of twinning dislocations at the CTB plane in agreement with large scale 3D atomistic simulations. The coordinated motion of the twinning dislocation pairs due to the presence of the nodes leads to a unique CTB sliding mechanism, which plays an important role in initiating the fracture process at a CTB ledge. TEM observations of the interactions between non-screw dislocations and the CTB highlight the importance of the synergy between the repulsive force of the CTB and the back stress from SASs when the interactions occur in small volumes. Interactions of dislocations with coherent twin boundaries contribute to strength and ductility in metals, but investigating the interaction mechanisms is challenging. Here the authors unravel these mechanisms through quantitative in-situ transmission electron microscopy observations in nickel bi-crystal samples under tensile loading.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620142700024	Publication Date	2021-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:176680			Serial	6722
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	Author	Greboval, C.; Chu, A.; Vale Magalhaes, D.; Ramade, J.; Qu, J.; Rastogi, P.; Khalili, A.; Chee, S.-S.; Aubin, H.; Vincent, G.; Bals, S.; Delerue, C.; Lhuillier, E.
	Title	Ferroelectric gating of narrow band-gap nanocrystal arrays with enhanced light-matter coupling			Type	A1 Journal article
	Year	2021	Publication	Acs Photonics	Abbreviated Journal	Acs Photonics
	Volume	8	Issue	1	Pages	259-268
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	As narrow band gap nanocrystals become a considerable building block for the design of infrared sensors, device design needs to match their actual operating conditions. While in the near and shortwave infrared, room-temperature operation has been demonstrated, longer wavelengths still require low-temperature operations and thus specific design. Here, we discuss how field-effect transistors (FETs) can be compatible with low-temperature detection. To reach this goal, two key developments are proposed. First, we report the gating of nanocrystal films from SrTiO3 which leads to high gate capacitance with leakage and breakdown free operation in the 4-100 K range. Second, we demonstrate that this FET is compatible with a plasmonic resonator whose role is to achieve strong light absorption from a thin film used as the channel of the FET. Combining three resonances, broadband absorption from 1.5 to 3 mu m reaching 30% is demonstrated. Finally, combining gate and enhanced light-matter coupling, we show that detectivity can be as high as 10(12) Jones for a device presenting a 3 mu m cutoff wavelength and 30 K operation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000612567900028	Publication Date	2021-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2330-4022	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.756	Times cited	21	Open Access	OpenAccess
	Notes	The project is supported by ERC Starting Grant BlackQD (Grant No. 756225) and Consolidator Grant Realnano (815128). This project has received funding from the European Commission (Grant 731019, EUSMI). We acknowledge the use of clean-room facilities from the “Centrale de ProximitéParis-Centre”. This work has been supported by the Region Ile-de-France in the framework of DIM Nano-K (Grant dopQD). This work was supported by French state funds managed by the ANR within the Investissements d’Avenir programme under Reference ANR-11-IDEX-0004-02 and, more specifically, within the framework of the Cluster of Excellence MATISSE and also by the Grant IPER-Nano2 (ANR-18CE30-0023-01), Copin (ANR-19-CE24-0022), Frontal (ANR-19-CE09-0017), Graskop (ANR-19-CE09-0026), and NITQuantum. J.Q. thanks Chinese Scholarship Council for Ph.D. Grant, while A.C. thanks Agence Innovation Defense.; sygma			Approved	Most recent IF: 6.756
	Call Number	UA @ admin @ c:irua:176708			Serial	6725
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	Author	Bigiani, L.; Barreca, D.; Gasparotto, A.; Andreu, T.; Verbeeck, J.; Sada, C.; Modin, E.; Lebedev, O.I.; Morante, J.R.; Maccato, C.
	Title	Selective anodes for seawater splitting via functionalization of manganese oxides by a plasma-assisted process			Type	A1 Journal article
	Year	2021	Publication	Applied Catalysis B-Environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	284	Issue		Pages	119684
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The electrolysis of seawater, a significantly more abundant natural reservoir than freshwater, stands as a promising alternative for sustainable hydrogen production, provided that the competitive chloride electro-oxidation is minimized. Herein, we propose an original material combination to selectively trigger oxygen evolution from seawater at expenses of chlorine generation. The target systems, based on MnO2 or Mn2O3 decorated with Fe2O3 or Co3O4, are fabricated by plasma enhanced-chemical vapor deposition of manganese oxides, functionalization with Fe2O3 and Co3O4 by sputtering, and annealing in air/Ar to obtain Mn(IV)/Mn(III) oxides. Among the various options, MnO2 decorated with Co3O4 yields the best performances in alkaline seawater splitting, with an outstanding Tafel slope of approximate to 40 mV x dec(-1) and an overpotential of 450 mV, enabling to rule out chlorine evolution. These attractive performances, resulting from the synergistic contribution of catalytic and electronic effects, open the door to low-cost hydrogen generation from seawater under real-world conditions, paving the way to eventual large-scale applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000623591500008	Publication Date	2020-11-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	67	Open Access	OpenAccess
	Notes	The authors thank Padova University (DOR 2017–2020 and P-DiSC #03BIRD2018-UNIPD OXYGENA projects), as well as the INSTM Consortium (INSTMPD004 – NETTUNO project) and AMGA Foundation (Mn4Energy project), for financial support. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. J.V. acknowledges funding from a GOA project 'Solarpaint' (University of Antwerp) and from the EU-H2020 programme (grant agreement No. 823717 – ESTEEM3). J.R.M. and T.A. acknowledge Generalitat de Catalunya for financial support through the CERCA Programme, 27 M2E (2017SGR1246) and by ERDEF-MINECO coordinated projects ENE2017-85087-C3 and ENE2016-80788-C5-5-R. Thanks are also due to Proff. Gloria Tabacchi and Ettore Fois (Department of Science and High Technology, Insubria University, Como, Italy) for valuable discussions and support. Dr. Daniele Valbusa, Dr. Gianluca Corrò, Dr. Andrea Gallo and Dr. Dileep Khrishnan are gratefully acknowledged for helpful technical assistance.			Approved	Most recent IF: 9.446
	Call Number	UA @ admin @ c:irua:176718			Serial	6733
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