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	Author	Ortiz-Aguayo, D.; De Wael, K.; del Valle, M.
	Title	Voltammetric sensing using an array of modified SPCE coupled with machine learning strategies for the improved identification of opioids in presence of cutting agents			Type	A1 Journal article
	Year	2021	Publication	Journal Of Electroanalytical Chemistry	Abbreviated Journal	J Electroanal Chem
	Volume	902	Issue		Pages	115770
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	This work reports the use of modified screen-printed carbon electrodes (SPCEs) for the identification of three drugs of abuse and two habitual cutting agents, caffeine and paracetamol, combining voltammetric sensing and chemometrics. In order to achieve this goal, codeine, heroin and morphine were subjected to Square Wave Voltammetry (SWV) at pH 7, in order to elucidate their electrochemical fingerprints. The optimized SPCEs electrode array, which have a differentiated response for the three oxidizable compounds, was derived from Carbon, Prussian blue, Cobalt (II) phthalocyanine, Copper (II) oxide, Polypyrrole and Palladium nanoparticles ink-modified carbon electrodes. Finally, Principal Component Analysis (PCA) coupled with Silhouette parameter assessment was used to select the most suitable combination of sensors for identification of drugs of abuse in presence of cutting agents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000714415500006	Publication Date	2021-10-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1572-6657; 1873-2569	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.012	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.012
	Call Number	UA @ admin @ c:irua:184018			Serial	8745
Permanent link to this record



	Author	Safdel, A.; Zarei-Hanzaki, A.; Abedi, H.R.; Pourbabak, S.; Schryvers, D.; Basu, R.
	Title	Asymmetrical superelastic behavior of thermomechanically processed semi-equiatomic NiTi alloy in tensile and compressive modes of deformation			Type	A1 Journal article
	Year	2021	Publication	Journal Of Alloys And Compounds	Abbreviated Journal	J Alloy Compd
	Volume	878	Issue		Pages	160443
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	In the present work two different cold working and annealing schemes were utilized, and the asymmetric superelastic response of thermomechanically processed materials were then assessed through cyclic tensile and compressive modes of deformation. The values of transformation stress, transformation strain, and pseudoelastic strain were measured for each treated and solutionized specimens and the asymmetric response was compared. In the solution annealed state, the difference of these parameters at different deformation modes was negligible due to the weak texture of the material, while for thermomechanically treated ones, development of specific deformation and recrystallization texture components was identified to be one of the underlying reasons of intensified asymmetry. The evolved substructure during the thermomechanical processing also played a substantial role in determining the asymmetric response. The presence of fine grains and dense dislocation substructure could hinder the movement of the transformation front, thus limiting the range of transformation. In tensile mode, the transformation stress was lower, but higher transformation strain was achieved, which was discussed relying on the slip activity in specified oriented grains. The lower transformation strain in compression mode led to lower pseudoelastic strain due to the narrow transformation range which finally degraded superelastic response of the material. (C) 2021 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000660477400005	Publication Date	2021-05-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.133
	Call Number	UA @ admin @ c:irua:179564			Serial	6855
Permanent link to this record



	Author	Ding, L.; Zhao, L.; Weng, Y.; Schryvers, D.; Liu, Q.; Idrissi, H.
	Title	Atomic-scale investigation of the heterogeneous precipitation in the E (Al₁₈Mg₃Cr₂) dispersoid of 7075 aluminum alloy			Type	A1 Journal article
	Year	2021	Publication	Journal Of Alloys And Compounds	Abbreviated Journal	J Alloy Compd
	Volume	851	Issue		Pages	156890
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The heterogeneous precipitation of the eta (MgZn2) phase on the E (Al18Mg3Cr2) dispersoids of the 7075 aluminum alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy dispersive X-ray spectrometry (EDX). It is found that coarse B particles are heterogeneously precipitated at the E particle interface after water quenching and isothermal aging at 120 degrees C. The incoherent E/Al interface is responsible for the high tendency of heterogeneous precipitation of the B phase. Two different orientation relationships (ORs) between the eta, E and Al matrix are identified: OR1 [2 (11) over bar0](eta)[011](E)//[(1) over bar 12](Al), (01 (1) over bar0)(eta)//(13 (3) over bar)(E)//(201)(Al), OR2 [(1) over bar 12](E)//[0001](eta)//[011](Al), (01 (1) over bar0 )(eta)//(220)(E)//(34 (4) over bar)(Al). The eta phase is preferential to nucleate along the {111}(E) or the {220}(E) planes, depending on its OR. The heterogeneous nucleation of B phase on the E particle could stabilize the E/Al interface by introducing a coherent E/eta interface, which increases the drive force of heterogeneous precipitation. The reorientation of eta phase and mutual diffusion of solute atoms could assist the coherency of the E/eta interface. The present results suggest that increasing the coherency of the E/Al interface is a promising method to suppress the heterogeneous precipitation of the eta phase. (C) 2020 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000579868900103	Publication Date	2020-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.133
	Call Number	UA @ admin @ c:irua:173503			Serial	6717
Permanent link to this record



	Author	Thomassen, G.; Huysveld, S.; Boone, L.; Vilain, C.; Geysen, D.; Huysman, K.; Cools, B.; Dewulf, J.
	Title	The environmental impact of household's water use: A case study in Flanders assessing various water sources, production methods and consumption patterns			Type	A1 Journal Article
	Year	2021	Publication	Science Of The Total Environment	Abbreviated Journal	Sci Total Environ
	Volume	770	Issue		Pages	145398
	Keywords	A1 Journal Article; Engineering Management (ENM) ;
	Abstract	Responsible water use and sustainable consumption and production are high on the agenda of multiple stakeholders. Different water supply sources are available, including tap water, bottled water, domestically harvested rainwater and domestically abstracted groundwater. The extent to which each of these water supply sources is used, differs over consumption patterns in various housing types, being detached houses, semi-detached houses, terraced houses and apartments. To identify the environmental impact of a household's water use and potential environmental impact reduction strategies, a holistic assessment is required. In this paper, the environmental impact of a household's water use in Flanders (Belgium) was assessed including four different water supply sources and four different consumption patterns by means of a life cycle assessment. The outcomes of this study reveal a large difference between the environmental impact of bottled water use, having a global warming impact of 259 kg CO2-eq.·m−3, compared to the other three supply sources. Tap water supply had the lowest global warming impact (0.17 kg CO2-eq.·m−3) and resource footprint (6.51 MJex·m−3) of all water supply sources. The most efficient strategy to reduce the environmental impact of household's water use is to shift the water consumption from bottled to tap water consumption. This would induce a reduction in global warming impact of the water use of an inhabitant in Flanders by on average 80%, saving 0.1 kg CO2-eq.·day−1 in case of groundwater-based tap water. These results provide insights into sustainable water use for multiple consumption patterns and can be used to better frame the environmental benefits of tap water use.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-01-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0048-9697	ISBN		Additional Links
	Impact Factor	4.9	Times cited		Open Access	Not_Open_Access
	Notes	This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.			Approved	Most recent IF: 4.9
	Call Number	ENM @ enm @			Serial	6681
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	Author	Sharafi, L.; Zarafshani, K.; Keshavarz, M.; Azadi, H.; Van Passel, S.
	Title	Farmers' decision to use drought early warning system in developing countries			Type	A1 Journal article
	Year	2021	Publication	Science Of The Total Environment	Abbreviated Journal	Sci Total Environ
	Volume	758	Issue		Pages	142761
	Keywords	A1 Journal article; Engineering Management (ENM)
	Abstract	Drought is a persistent, sluggish natural disaster in developing countries that has generated a financial burden and an unstable climate. Farmers should adopt early warning systems (EWS) in their strategies for monitoring drought to reduce its serious consequences. However, farmers in developing countries are reluctant to use EWS as their management strategies. Hence, the aim of this study was to investigate the decision of farmers to use climate knowledge through the model of farming activity in Kermanshah Township, Iran. A surveyor questionnaire was used to gather data from 370 wheat farmers using random sampling methods inmulti-stage clusters. Results revealed that the decision to use climate information is affected by personal factors, attitude towards climate information, objectives of using climate information, and external/physical farming factors. The result of this study has implications for drought management practitioners. To be specific, the results can aid policymakers to design early alert programs to minimize the risk of drought and thus move from conventional to climate smart agriculture. (C) 2020 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000605623800001	Publication Date	2020-10-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0048-9697	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.9
	Call Number	UA @ admin @ c:irua:176030			Serial	6924
Permanent link to this record



	Author	Muys, M.; Phukan, R.; Brader, G.; Samad, A.; Moretti, M.; Haiden, B.; Pluchon, S.; Roest, K.; Vlaeminck, S.E.; Spiller, M.
	Title	A systematic comparison of commercially produced struvite : quantities, qualities and soil-maize phosphorus availability			Type	A1 Journal article
	Year	2021	Publication	Science Of The Total Environment	Abbreviated Journal	Sci Total Environ
	Volume	756	Issue		Pages	143726-12
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM)
	Abstract	Production of struvite (MgNH4PO4·6H2O) from waste streams is increasingly implemented to recover phosphorus (P), which is listed as a critical raw material in the European Union (EU). To facilitate EU-wide trade of P-containing secondary raw materials such as struvite, the EU issued a revised fertilizer regulation in 2019. A comprehensive overview of the supply of struvite and its quality is presently missing. This study aimed: i) to determine the current EU struvite production volumes, ii) to evaluate all legislated physicochemical characteristics and pathogen content of European struvite against newly set regulatory limits, and iii) to compare not-regulated struvite characteristics. It is estimated that in 2020, between 990 and 1250 ton P are recovered as struvite in the EU. Struvite from 24 European production plants, accounting for 30% of the 80 struvite installations worldwide was sampled. Three samples failed the physicochemical legal limits; one had a P content of <7% and three exceeded the organic carbon content of 3% dry weight (DW). Mineralogical analysis revealed that six samples had a struvite content of 80–90% DW, and 13 samples a content of >90% DW. All samples showed a heavy metal content below the legal limits. Microbiological analyses indicated that struvite may exceed certain legal limits. Differences in morphology and particle size distribution were observed for struvite sourced from digestate (rod shaped; transparent; 82 mass% < 1 mm), dewatering liquor (spherical; opaque; 65 mass% 1–2 mm) and effluent from upflow anaerobic sludge blanket reactor processing potato wastewater (spherical; opaque; 51 mass% < 1 mm and 34 mass% > 2 mm). A uniform soil-plant P-availability pattern of 3.5–6.5 mg P/L soil/d over a 28 days sampling period was observed. No differences for plant biomass yield were observed. In conclusion, the results highlight the suitability of most struvite to enter the EU fertilizer market.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603487500029	Publication Date	2020-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0048-9697; 1879-1026	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.9
	Call Number	UA @ admin @ c:irua:173944			Serial	8638
Permanent link to this record



	Author	Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H.
	Title	Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Surface Science	Abbreviated Journal	Surf Sci
	Volume	707	Issue		Pages	121796
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626633500001	Publication Date	2020-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.062	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.062
	Call Number	UA @ admin @ c:irua:177623			Serial	7026
Permanent link to this record



	Author	Zhao, H.; Li, C.-F.; Hu, Z.-Y.; Liu, J.; Li, Y.; Hu, J.; Van Tendeloo, G.; Chen, L.-H.; Su, B.-L.
	Title	Size effect of bifunctional gold in hierarchical titanium oxide-gold-cadmium sulfide with slow photon effect for unprecedented visible-light hydrogen production			Type	A1 Journal article
	Year	2021	Publication	Journal Of Colloid And Interface Science	Abbreviated Journal	J Colloid Interf Sci
	Volume	604	Issue		Pages	131-139
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Gold nanoparticles (Au NPs) with surface plasmonic resonance (SPR) effect and excellent internal electron transfer ability have widely been combined with semiconductors for photocatalysis. However, the in-depth effects of Au NPs in multicomponent photocatalysts have not been completely understood. Herein, ternary titanium oxide-gold-cadmium sulfide (TiO2-Au-CdS, TAC) photocatalysts, based on hierarchical TiO2 inverse opal photonic crystal structure with different Au NPs sizes have been designed to reveal the SPR effect and internal electron transfer of Au NPs in the presence of slow photon effect. It appears that the SPR effect and internal electron transfer ability of Au NPs, depending on their sizes, play a synergistic effect on the photocatalytic enhancement. The ternary TAC-10 photocatalyst with – 10 nm Au NPs demonstrates an unprecedented hydrogen evolution rate of 47.6 mmolh-1g 1 under visible-light, demonstrating- 48% enhancement comparing to the sample without slow photon effect. In particular, a 9.83% apparent quantum yield under 450 nm monochromatic light is achieved for TAC-10. A model is proposed and finite-difference time-domain (FDTD) simulations reveal the size influence of Au NPs in ternary TAC photocatalysts. This work suggests that the rational design of bifunctional Au NPs coupling with slow photon effect could largely promote hydrogen production from visible-light driven water splitting. (c) 2021 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000704428600004	Publication Date	2021-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9797	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.233	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.233
	Call Number	UA @ admin @ c:irua:182531			Serial	6886
Permanent link to this record



	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
Permanent link to this record



	Author	Hasnat, A.
	Title	Performance optimization of the nano-sized pick-up loop of a dc-SQUID			Type	A1 Journal article
	Year	2021	Publication	Physica C-Superconductivity And Its Applications	Abbreviated Journal	Physica C
	Volume	583	Issue		Pages	1353852
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A flux transformer, consisting of a superconducting primary loop (pick-up loop) in series with a superconducting secondary loop on which measurement is done, is considered to optimize the approach and sensitivity of the Superconducting QUantum Interference Device (SQUID). Performance of such a pick-up loop placed above a magnetic particle is investigated using the numerical Ginzburg-Landau (GL) simulations. By solving 3D GL equations, static properties of the device such as the distribution of Cooper-pair density and the screening current in the secondary coil have been investigated as a function of the dimensions of the primary loop. Dynamic properties, such as current-voltage characteristics and flux-dependent critical current of the device have also been addressed, all leading to conclusion that smaller size pick-up loop is the first requirement for its optimal sensitivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000636420000010	Publication Date	2021-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4534	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.404	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.404
	Call Number	UA @ admin @ c:irua:177725			Serial	7008
Permanent link to this record



	Author	Schalm, O.; Nuyts, G.; Janssens, K.
	Title	Some critical observations about the degradation of glass : the formation of lamellae explained			Type	A1 Journal article
	Year	2021	Publication	Journal Of Non-Crystalline Solids	Abbreviated Journal	J Non-Cryst Solids
	Volume	569	Issue		Pages	120984
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This study demonstrates that the mechanism responsible for the transformation of glass into a degradation layer is pH-dependent. In acid conditions, the transformed glass is homogeneous and brittle. In mild alkaline conditions, transformed glass is heterogeneous due to the presence of lamellae composed of silica nanoparticles and the occurrence of Ca-rich inclusions. The fundamental difference between acid and alkaline conditions cannot be explained by the currently accepted degradation mechanism based on ion exchange. To explain this critical observation, we propose a refined degradation mechanism based on existing knowledge that involves several inwardly moving reaction fronts. The fronts responsible for the transformation of the silicate network into amorphous silica are also responsible for the morphology of the transformed glass. We have identified the feedback mechanism that explains the formation of lamellae in alkaline conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000674487200009	Publication Date	2021-06-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3093	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.124	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.124
	Call Number	UA @ admin @ c:irua:179835			Serial	8551
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
	Title	Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	564	Issue		Pages	150326
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000675534500002	Publication Date	2021-06-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:180421			Serial	6970
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D.
	Title	Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	559	Issue		Pages	149862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000655645300001	Publication Date	2021-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:179098			Serial	7038
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	Author	Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V.
	Title	Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	541	Issue		Pages	148490
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000608492900003	Publication Date	2020-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:176067			Serial	6728
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	Author	Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B.
	Title	Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	540	Issue	1	Pages	148289
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000599883200005	Publication Date	2020-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	1	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-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:174956			Serial	6688
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	Author	Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H.
	Title	Stable Janus TaSe₂ single-layers via surface functionalization			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	538	Issue		Pages	148064
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000595860900001	Publication Date	2020-10-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	Not_Open_Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:174964			Serial	6699
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	Author	Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R.
	Title	Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	537	Issue		Pages	147775
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000582798700006	Publication Date	2020-09-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	2	Open Access	Not_Open_Access
	Notes	; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:174299			Serial	6683
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	Author	Alloul, A.; Wille, M.; Lucenti, P.; Bossier, P.; Van Stappen, G.; Vlaeminck, S.E.
	Title	Purple bacteria as added-value protein ingredient in shrimp feed : Penaeus vannamei growth performance, and tolerance against Vibrio and ammonia stress			Type	A1 Journal article
	Year	2021	Publication	Aquaculture	Abbreviated Journal	Aquaculture
	Volume	530	Issue		Pages	735788
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Aquafeeds contain protein ingredients such as fishmeal and soybean meal, yet their production puts pressure on the environment. Finding novel protein sources such as dried microbial biomass produced on recovered or renewable resources, so-called single-cell protein or microbial protein, can contribute to a more sustainable aquaculture industry. New microbial protein sources are emerging with photoheterotrophic grown purple non‑sulfur bacteria (PNSB) showing high potential, yet research of PNSB as added-value protein ingredient is limited. This research studied their use as a protein source for the white leg shrimp (Penaeus vannamei) and investigated the shrimp's tolerance against Vibrio and ammonia stress. A 28-day shrimp feeding trial was performed with a commercial formulation without PNSB as experimental control (diet i), two pure PNSB species, namely Rhodopseudomonas palustris (diets ii-iii), Rhodobacter capsulatus (diets iv-v) at two protein inclusion levels of 5 and 11 g PNSBprotein 100 g−1 feedprotein and a PNSB enriched culture at a protein inclusion level of 11 g PNSBprotein 100 g−1 feedprotein (diet vi). For the shrimp fed with Rb. capsulatus, 5–25% higher individual weights (p < .05) and better feed conversion ratios were observed relative to the commercial diet (1.3–1.4 vs. control 1.7 g feed g−1 biomass; p < .05). The diet containing Rps. palustris at 5 g PNSBprotein 100 g−1 feedprotein inclusion also showed higher individual weights (26%, p < .05) and a better feed conversion ratio compared to the commercial feed (1.3 vs. control 1.7 g feed g−1 biomass; p < .05). The challenge test subsequent to the feeding trial showed a higher tolerance against ammonia (3 mg N L−1) for shrimp fed with Rps. palustris (survival 63–75% vs. 8% commercial diet; p < .05). For a post-feeding challenge test with Vibrio parahaemolyticus TW01, mortality rates were equal among all treatments. Yet, in vitro tests in 96-Well plates and agar spot assays showed that the PNSB species (i) Rps. palustris, (ii) Rb. capsulatus, (iii) Rb. sphaeroides, (iv) Rhodospirillum rubrum and (v) Afifella marina suppressed the pathogens V. parahaemolyticus TW01 and V. campbellii LMG 21363. Overall, this study demonstrated the potential of PNSB as an added-value protein ingredient in shrimp nursery feed. This can contribute to a circular economy, as PNSB can be cultivated on recovered or renewable resources (e.g. wastewater).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000582169700073	Publication Date	2020-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0044-8486	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.57	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.57
	Call Number	UA @ admin @ c:irua:170549			Serial	8429
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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	Roegiers, J.; Denys, S.
	Title	Development of a novel type activated carbon fiber filter for indoor air purification			Type	A1 Journal article
	Year	2021	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	417	Issue		Pages	128109
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	A novel type of activated carbon fiber filter was developed for indoor air purification. The filter is equipped with electrodes for thermo-electrical regeneration at the point of saturation. The electrodes are arranged in such a way that the filter forms a pleated structure with an electrode in the tip of each pleat. This allows for a uniform temperature distribution on the filter surface during the regeneration process and the pleated structure reduces the overall pressure drop across the filter. The latter was validated by Computational Fluid Dynamics, using Darcy-Forchheimer parameters derived in previous work. The CFD model was further used to perform a virtual sensitivity study in search for the optimal ACF filter design by varying the pleat length, pleat height and filter thickness. Finally, adsorption and desorption properties were investigated with acetaldehyde and toluene as model compounds. Freundlich and Langmuir adsorption parameters, derived in previous work were successfully validated with a Multiphysics model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000653229500132	Publication Date	2020-12-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:174105			Serial	7800
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	Author	Dillen, A.; Vandezande, W.; Daems, D.; Lammertyn, J.
	Title	Unraveling the effect of the aptamer complementary element on the performance of duplexed aptamers : a thermodynamic study			Type	A1 Journal article
	Year	2021	Publication	Analytical And Bioanalytical Chemistry	Abbreviated Journal	Anal Bioanal Chem
	Volume	413	Issue	19	Pages	4739-4750
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Duplexed aptamers (DAs) are widespread aptasensor formats that simultaneously recognize and signal the concentration of target molecules. They are composed of an aptamer and aptamer complementary element (ACE) which consists of a short oligonucleotide that partially inhibits the aptamer sequence. Although the design principles to engineer DAs are straightforward, the tailored development of DAs for a particular target is currently based on trial and error due to limited knowledge of how the ACE sequence affects the final performance of DA biosensors. Therefore, we have established a thermodynamic model describing the influence of the ACE on the performance of DAs applied in equilibrium assays and demonstrated that this relationship can be described by the binding strength between the aptamer and ACE. To validate our theoretical findings, the model was applied to the 29-mer anti-thrombin aptamer as a case study, and an experimental relation between the aptamer-ACE binding strength and performance of DAs was established. The obtained results indicated that our proposed model could accurately describe the effect of the ACE sequence on the performance of the established DAs for thrombin detection, applied for equilibrium assays. Furthermore, to characterize the binding strength between the aptamer and ACEs evaluated in this work, a set of fitting equations was derived which enables thermodynamic characterization of DNA-based interactions through thermal denaturation experiments, thereby overcoming the limitations of current predictive software and chemical denaturation experiments. Altogether, this work encourages the development, characterization, and use of DAs in the field of biosensing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000659366300001	Publication Date	2021-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1618-2642; 1618-2650	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.431	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.431
	Call Number	UA @ admin @ c:irua:179163			Serial	8713
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	Author	Blommaerts, N.; Hoeven, N.; Arenas Esteban, D.; Campos, R.; Mertens, M.; Borah, R.; Glisenti, A.; De Wael, K.; Bals, S.; Lenaerts, S.; Verbruggen, S.W.; Cool, P.
	Title	Tuning the turnover frequency and selectivity of photocatalytic CO2 reduction to CO and methane using platinum and palladium nanoparticles on Ti-Beta zeolites			Type	A1 Journal article
	Year	2021	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	410	Issue		Pages	128234
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A Ti-Beta zeolite was used in gas phase photocatalytic CO2 reduction to reduce the charge recombination rate and increase the surface area compared to P25 as commercial benchmark, reaching 607 m2 g-1. By adding Pt nanoparticles, the selectivity can be tuned toward CO, reaching a value of 92% and a turnover frequency (TOF) of 96 µmol.gcat-1.h-1, nearly an order of magnitude higher in comparison with P25. By adding Pd nanoparticles the selectivity can be shifted from CO (70% for a bare Ti-Beta zeolite), toward CH4 as the prevalent species (60%). In this way, the selectivity toward CO or CH4 can be tuned by either using Pt or Pd. The TOF values obtained in this work outperform reported state-of-the-art values in similar research. The improved activity by adding the nanoparticles was attributed to an improved charge separation efficiency, together with a plasmonic contribution of the metal nanoparticles under the applied experimental conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000623394200004	Publication Date	2021-01-09
	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	15	Open Access	OpenAccess
	Notes	N.B., S.L., S.W.V. and P.C. wish to thank the Flemish government and Catalisti for financial support and coordination in terms of a sprint SBO in the context of the moonshot project D2M. N.H. thanks the Flanders Innovation and Entrepreneurship (VLAIO) for the financial support. The Systemic Physiological and Ecotoxicological Research (SPHERE) group, R. Blust, University of Antwerp is acknowledged for the ICP-MS measurements.			Approved	Most recent IF: 6.216
	Call Number	EMAT @ emat @c:irua:174591			Serial	6662
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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	Xi, J.; Yang, S.; Silvioli, L.; Cao, S.; Liu, P.; Chen, Q.; Zhao, Y.; Sun, H.; Hansen, J.N.; Haraldsted, J.-P.B.; Kibsgaard, J.; Rossmeisl, J.; Bals, S.; Wang, S.; Chorkendorff, I.
	Title	Highly active, selective, and stable Pd single-atom catalyst anchored on N-doped hollow carbon sphere for electrochemical H₂O₂ synthesis under acidic conditions			Type	A1 Journal article
	Year	2021	Publication	Journal Of Catalysis	Abbreviated Journal	J Catal
	Volume	393	Issue		Pages	313-323
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Single-atom catalysts (SACs) have recently attracted broad scientific interests due to their unique structural feature, the single-atom dispersion. Optimized electronic structure as well as high stability are required for single-atom catalysts to enable efficient electrochemical production of H2O2. Herein, we report a facile synthesis method that stabilizes atomic Pd species on the reduced graphene oxide/Ndoped carbon hollow carbon nanospheres (Pd1/N-C). Pd1/N-C exhibited remarkable electrochemical H2O2 production rate with high faradaic efficiency, reaching 80%. The single-atom structure and its high H2O2 production rate were maintained even after 10,000 cycle stability test. The existence of single-atom Pd as well as its coordination with N species is responsible for its high activity, selectivity, and stability. The N coordination number and substrate doping around Pd atoms are found to be critical for an optimized adsorption energy of intermediate *OOH, resulting in efficient electrochemical H2O2 production. (C) 2020 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640923500003	Publication Date	2020-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9517	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.844	Times cited	40	Open Access	Not_Open_Access
	Notes	This research was financially supported by the National Natural Science Foundation of China (No. 51772110), Natural Science Foundation of Hubei Province (No. 2019CFB539), Danmarks Innovationsfond within the ProActivE project (5160-00003B), Villum Foundation V-SUSTAIN grant 9455 to the Villum Center for the Science of Sustainable Fuels and Chemicals, the Carlsberg Foundation grant CF18-0435, the Institutional Research Program (2E30220) of the Korea Institute of Science and Technology (KIST), Shenzhen Science and Technology Plan under Grant (JCYJ20170818160751460) and the Open Project of Key Laboratory of Green Chemical Engineering Process of Ministry of Education (No. GCP20200205). The authors would like to acknowledge the Analytical and Testing Center of Huazhong University of Science and Technology and the Wuhan National Laboratory for Optoelectronics for SEM, TEM, Raman and XPS measurements.			Approved	Most recent IF: 6.844
	Call Number	UA @ admin @ c:irua:178321			Serial	6796
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	Author	Mendonça, C.D.; Khan, S.U.; Rahemi, V.; Verbruggen, S.W.; Machado, S.A.S.; De Wael, K.
	Title	Surface plasmon resonance-induced visible light photocatalytic TiO₂ modified with AuNPs for the quantification of hydroquinone			Type	A1 Journal article
	Year	2021	Publication	Electrochimica Acta	Abbreviated Journal	Electrochim Acta
	Volume	389	Issue		Pages	138734
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The impregnation of size-controlled gold nanoparticles (AuNPs) on an anatase TiO2 structure (AuNPs@TiO2) was studied for the photoelectrochemical detection of hydroquinone (HQ) under visible light illumination integrated into a flow injection analysis (FIA) setup. The crystalline form of TiO2 was preserved during synthesis and the homogeneous distribution of AuNPs over the TiO2 structure was confirmed. Its photoelectrocatalytic activity was improved due to the presence of AuNPs, preventing charge recombination in TiO2 and improving its light absorption ability by the surface plasmon resonance effect (SPR). The FIA system was used in order to significantly reduce the electrode fouling during electroanalysis through periodic washing steps of the electrode surface. During the amperometric detection process, reactive oxygen species (ROS), generated by visible light illumination of AuNPs@TiO2, participate in the oxidation process of HQ. The reduction of the oxidized form of HQ, i.e. benzoquinone (BQ) occurs by applying a negative potential and the measurable amperometric response will be proportional to the initial HQ concentration. The influencing parameters on the response of the amperometric photocurrent such as applied potential, flow rate and pH were investigated. The linear correlation between the amperometric response and the concentration of HQ was recorded (range 0.0125 – 1.0 µM) with a limit of detection (LOD) of 33.8 nM and sensitivity of 0.22 A M−1 cm−2. In this study, we illustrated for the first time that the impregnation of AuNPs in TiO2 allows the sensitive detection of phenolic substances under green laser illumination by using a photoelectrochemical flow system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000687283100018	Publication Date	2021-06-04
	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	OpenAccess
	Notes				Approved	Most recent IF: 4.798
	Call Number	UA @ admin @ c:irua:178908			Serial	8626
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	Author	Stefan, G.; Hosu, O.; De Wael, K.; Jesus Lobo-Castanon, M.; Cristea, C.
	Title	Aptamers in biomedicine : selection strategies and recent advances			Type	A1 Journal article
	Year	2021	Publication	Electrochimica Acta	Abbreviated Journal	Electrochim Acta
	Volume	376	Issue		Pages	137994
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Aptamers have come in the spotlight as bio-mimetic molecular recognition elements in the field of biomedicine due to various applications in diagnostics, drug delivery, therapeutics, and pharmaceutical analysis. Aptamers are composed of nucleic acid strands (DNA or RNA) that can specifically interact in a three-dimensional tailored design with the target molecule. The basic method to generate aptamers is Systematic Evolution of Ligands by Exponential Enrichment (SELEX). Recent technological advances in aptamer selection allow for faster and cheaper production of a new generation of high-affinity aptamers compared to the traditional SELEX, which can last up to several months. Rigorous characterization performed by multiple research groups endorsed several well-defined aptamer sequences. Binding affinity, nature of the biomolecular interactions and structural characterization are of paramount importance for aptamer screening and development of applications. However, remarkable challenges still need to be dealt with before the aptamers can make great contributions to the biomedical field. Poor specificity and sensitivity, questionable clinical use, low drug loading, in vivo stability and toxicity are only some of the identified challenges. This review accounts for the 30th celebration of the SELEX technology underlining the most important aptamers' achievements in the biomedical field within mostly the past five years. Aptamers' advantages over antibodies are discussed. Because of potential clinical translational utility, insights of remarkable developments in aptamer-based methods for diagnosis and monitoring of disease biomarkers and pharmaceuticals are discussed focusing on the recent studies (2015-2020). The current challenges and promising opportunities for aptamers for therapeutic and theragnostic purposes are also presented. (C) 2021 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000634761900003	Publication Date	2021-02-22
	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:177677			Serial	7491
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	Author	Ryabova, A.S.; Istomin, S.Y.; Dosaev, K.A.; Bonnefont, A.; Hadermann, J.; Arkharova, N.A.; Orekhov, A.S.; Sena, R.P.; Saveleva, V.A.; Kerangueven, G.; Antipov, E., V.; Savinova, E.R.; Tsirlina, G.A.
	Title	Mn₂O₃ oxide with bixbyite structure for the electrochemical oxygen reduction reaction in alkaline media : highly active if properly manipulated			Type	A1 Journal article
	Year	2021	Publication	Electrochimica Acta	Abbreviated Journal	Electrochim Acta
	Volume	367	Issue		Pages	137378
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We consider compositional and structural factors which can affect the activity of bixbyite alpha-Mn2O3 towards the oxygen reduction reaction (ORR) and the stability of this oxide in alkaline solution. We compare electrochemistry of undoped, Fe and Al-doped alpha-Mn2O3 with bixbyite structure and braunite Mn7SiO12 having bixbyite-related crystal structure, using the rotating disk electrode (RDE), the rotating ring-disk electrode (RRDE), and cyclic voltammetry (CV) techniques. All manganese oxides under study are stable in the potential range between the ORR onset and ca. 0.7 V vs. Reversible Hydrogen Electrode (RHE). It is found that any changes introduced in the bixbyite structure and/or composition of alpha-Mn2O3 lead to an activity drop in both the oxygen reduction and hydrogen peroxide reactions in this potential interval. For the hydrogen peroxide reduction reaction these modifications also result in a change in the nature of the rate-determining step. The obtained results confirm that due to its unique crystalline structure undoped alpha-Mn2O3 is the most ORR active (among currently available) Mn oxide catalyst and favor the assumption of the key role of the (111) surface of alpha-Mn2O3 in the very high activity of this material towards the ORR. (C) 2020 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000607621500013	Publication Date	2020-10-30
	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	OpenAccess
	Notes				Approved	Most recent IF: 4.798
	Call Number	UA @ admin @ c:irua:176080			Serial	6731
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	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
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	Author	Parrilla, M.; Joosten, F.; De Wael, K.
	Title	Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution			Type	A1 Journal article
	Year	2021	Publication	Sensors And Actuators B-Chemical	Abbreviated Journal	Sensor Actuat B-Chem
	Volume	348	Issue		Pages	130659
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000701915600005	Publication Date	2021-08-27
	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:181307			Serial	7912
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