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	Author	Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H.
	Title	Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	129	Issue	15	Pages	155103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640620400003	Publication Date	2021-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:178233			Serial	6981
Permanent link to this record



	Author	Duflou, R.; Ciubotaru, F.; Vaysset, A.; Heyns, M.; Sorée, B.; Radu, I.P.; Adelmann, C.
	Title	Micromagnetic simulations of magnetoelastic spin wave excitation in scaled magnetic waveguides			Type	A1 Journal article
	Year	2017	Publication	Applied physics letters	Abbreviated Journal
	Volume	111	Issue	19	Pages	192411
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the excitation of spin waves in scaled magnetic waveguides using the magnetoelastic effect. In uniformly magnetized systems, normal strains parallel or perpendicular to the magnetization direction do not lead to spin wave excitation since the magnetoelastic torque is zero. Using micromagnetic simulations, we show that the nonuniformity of the magnetization in submicron waveguides due to the effect of the demagnetizing field leads to the excitation of spin waves for oscillating normal strains both parallel and perpendicular to the magnetization. The excitation by biaxial normal in-plane strain was found to be much more efficient than that by uniaxial normal out-of-plane strain. For narrow waveguides with a width of 200 nm, the excitation efficiency of biaxial normal in-plane strain was comparable to that of shear strain. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000414975500027	Publication Date	2017-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152599			Serial	8247
Permanent link to this record



	Author	Doevenspeck, J.; Zografos, O.; Gurunarayanan, S.; Lauwereins, R.; Raghavan, P.; Sorée, B.
	Title	Design and simulation of plasmonic interference-based majority gate			Type	A1 Journal article
	Year	2017	Publication	AIP advances	Abbreviated Journal
	Volume	7	Issue	6	Pages	065116
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Major obstacles in current CMOS technology, such as the interconnect bottleneck and thermal heat management, can be overcome by employing subwavelength-scaled light in plasmonic waveguides and devices. In this work, a plasmonic structure that implements the majority (MAJ) gate function is designed and thoroughly studied through simulations. The structure consists of three merging waveguides, serving as the MAJ gate inputs. The information of the logic signals is encoded in the phase of transmitted surface plasmon polaritons (SPP). SPPs are excited at all three inputs and the phase of the output SPP is determined by theMAJof the input phases. The operating dimensions are identified and the functionality is verified for all input combinations. This is the first reported simulation of a plasmonic MAJ gate and thus contributes to the field of optical computing at the nanoscale. (C) 2017 Author(s).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000404621200036	Publication Date	2017-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2158-3226	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152632			Serial	7764
Permanent link to this record



	Author	Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M.
	Title	On the electrostatic control achieved in transistors based on multilayered MoS₂ : a first-principles study			Type	A1 Journal article
	Year	2017	Publication	Journal of applied physics	Abbreviated Journal
	Volume	121	Issue	4	Pages	044505
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393480100030	Publication Date	2017-01-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152673			Serial	8329
Permanent link to this record



	Author	Worobiec, A.; Potgieter-Vermaak, S.; Darchuk, L.; Vishnyakov, V.; Potgieter, H.; Van Grieken, R.
	Title	Behavior of semi-volatile particles under a laser and electron beam: influence on the quality of analytical results			Type	A1 Journal article
	Year	2010	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	1267	Issue		Pages	523-524
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000281210900279	Publication Date	2010-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0094-243x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:84573			Serial	7553
Permanent link to this record



	Author	Darchuk, L.; Worobiec, A.; Khan, V.; Krasnov, V.; Van Grieken, R.
	Title	Composition of aerosols from the shelter of the Chernobyl power plant			Type	A1 Journal article
	Year	2010	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	1267	Issue		Pages	512-513
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000281210900273	Publication Date	2010-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0094-243x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:84572			Serial	7705
Permanent link to this record



	Author	Zhang, Z.; Bourgeois, L.; Zhang, Y.; Rosalie, J.M.; Medhekar, N.
	Title	Advanced imaging and simulations of precipitate interfaces in aluminium alloys and their role in phase transformations			Type	P1 Proceeding
	Year	2020	Publication	MATEC web of conferences T2 – 17th International Conference on Aluminium Alloys (ICAA), October 26-29, 2020	Abbreviated Journal
	Volume		Issue		Pages	09003
	Keywords	P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Precipitation is accompanied by the formation and migration of heterophase interfaces. Using the combined approach of advanced imaging and atomistic simulations, we studied the precipitate-matrix interfaces in various aluminium alloy systems, aiming to resolve their detailed atomic structures and illuminate their role in phase transformations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000652552200053	Publication Date	2020-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	326	Series Issue		Edition
	ISSN	2261-236x; 2274-7214	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:179147			Serial	6851
Permanent link to this record



	Author	Gielis, J.; Tavkhelidze, I.
	Title	The general case of cutting of Generalized Möbius-Listing surfaces and bodies			Type	A1 Journal article
	Year	2020	Publication	4Open	Abbreviated Journal
	Volume	3	Issue		Pages	7-48
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The original motivation to study Generalized Möbius-Listing GML surfaces and bodies was the observation that the solution of boundary value problems greatly depends on the domains. Since around 2010 GML’s were merged with (continuous) Gielis Transformations, which provide a unifying description of geometrical shapes, as a generalization of the Pythagorean Theorem. The resulting geometrical objects can be used for modeling a wide range of natural shapes and phenomena. The cutting of GML bodies and surfaces, with the Möbius strip as one special case, is related to the field of knots and links, and classifications were obtained for GML with cross sectional symmetry of 2, 3, 4, 5 and 6. The general case of cutting GML bodies and surfaces, in particular the number of ways of cutting, could be solved by reducing the 3D problem to planar geometry. This also unveiled a range of connections with topology, combinatorics, elasticity theory and theoretical physics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2020-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2557-0250	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:174471			Serial	7992
Permanent link to this record



	Author	McLachlan, G.; Majdak, P.; Reijniers, J.; Peremans, H.
	Title	Towards modelling active sound localisation based on Bayesian inference in a static environment			Type	A1 Journal article
	Year	2021	Publication	Acta Acustica	Abbreviated Journal
	Volume	5	Issue		Pages	45
	Keywords	A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT)
	Abstract	Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000709050000001	Publication Date	2021-10-21
	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:182453			Serial	7035
Permanent link to this record



	Author	Bia, P.; Caratelli, D.; Mescia, L.; Gielis, J.
	Title	Analysis and synthesis of supershaped dielectric lens antennas			Type	A1 Journal article
	Year	2015	Publication	IET microwaves, antennas and propagation	Abbreviated Journal
	Volume	9	Issue	14	Pages	1497-1504
	Keywords	A1 Journal article; Engineering sciences. Technology; Mass communications; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	A novel class of supershaped dielectric lens antennas, whose geometry is described by the three-dimensional (3D) Gielis formula, is introduced and analysed. To this end, a hybrid modelling approach based on geometrical and physical optics is adopted in order to efficiently analyse the multiple wave reflections occurring within the lens and to evaluate the relevant impact on the radiation properties of the antenna under analysis. The developed modelling procedure has been validated by comparison with numerical results already reported in the literature and, afterwards, applied to the electromagnetic characterisation of Gielis dielectric lens antennas with shaped radiation pattern. Furthermore, a dedicated optimisation algorithm based on quantum particle swarm optimisation has been developed for the synthesis of 3D supershaped lens antennas with single feed, as well as with beamforming capabilities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000364491200002	Publication Date	2015-08-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1751-8725	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:128659			Serial	7441
Permanent link to this record



	Author	Cui, Z.; Zhou, C.; Jafarzadeh, A.; Meng, S.; Yi, Y.; Wang, Y.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A.
	Title	SF₆ catalytic degradation in a γ-Al₂O₃ packed bed plasma system : a combined experimental and theoretical study			Type	A1 Journal article
	Year	2022	Publication	High voltage	Abbreviated Journal
	Volume		Issue		Pages	1-11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Effective abatement of the greenhouse gas sulphur hexafluoride (SF6) waste is of great importance for the environment protection. This work investigates the size effect and the surface properties of gamma-Al2O3 pellets on SF6 degradation in a packed bed dielectric barrier discharge (PB-DBD) system. Experimental results show that decreasing the packing size improves the filamentary discharges and promotes the ignition and the maintenance of plasma, enhancing the degradation performance at low input powers. However, too small packing pellets decrease the gas residence time and reduce the degradation efficiency, especially for the input power beyond 80 W. Besides, lowering the packing size promotes the generation of SO2, while reduces the yields of S-O-F products, corresponding to a better degradation. After the discharge, the pellet surface becomes smoother with the appearance of S and F elements. Density functional theory calculations show that SF6 is likely to be adsorbed at the Al-III site over the gamma-Al2O3(110) surface, and it is much more easily to decompose than in the gas phase. The fluorine gaseous products can decompose and stably adsorb on the pellet surface to change the surface element composition. This work provides a better understanding of SF6 degradation in a PB-DBD system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000827312700001	Publication Date	2022-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2397-7264	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.4
	Call Number	UA @ admin @ c:irua:189603			Serial	7208
Permanent link to this record



	Author	Kummamuru, N.B.; Ciocarlan, R.-G.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Verbruggen, S.W.; Cool, P.; Perreault, P.
	Title	Surface modification of mesostructured cellular foam to enhance hydrogen storage in binary THF/H₂ clathrate hydrate			Type	A1 Journal article
	Year	2024	Publication	Sustainable energy & fuels	Abbreviated Journal
	Volume		Issue		Pages	1-15
	Keywords	A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA)
	Abstract	This study introduces solid-state tuning of a mesostructured cellular foam (MCF) to enhance hydrogen (H-2) storage in clathrate hydrates. Grafting of promoter-like molecules (e.g., tetrahydrofuran) at the internal surface of the MCF resulted in a substantial improvement in the kinetics of formation of binary H-2-THF clathrate hydrate. Identification of the confined hydrate as sII clathrate hydrate and enclathration of H-2 in its small cages was performed using XRD and high-pressure H-1 NMR spectroscopy respectively. Experimental findings show that modified MCF materials exhibit a similar to 1.3 times higher H-2 storage capacity as compared to non-modified MCF under the same conditions (7 MPa, 265 K, 100% pore volume saturation with a 5.56 mol% THF solution). The enhancement in H-2 storage is attributed to the hydrophobicity originating from grafting organic molecules onto pristine MCF, thereby influencing water interactions and fostering an environment conducive to H-2 enclathration. Gas uptake curves indicate an optimal tuning point for higher H-2 storage, favoring a lower density of carbon per nm(2). Furthermore, a direct correlation emerges between higher driving forces and increased H-2 storage capacity, culminating at 0.52 wt% (46.77 mmoles of H-2 per mole of H2O and 39.78% water-to-hydrate conversions) at 262 K for the modified MCF material with fewer carbons per nm(2). Notably, the substantial H-2 storage capacity achieved without energy-intensive processes underscores solid-state tuning's potential for H-2 storage in the synthesized hydrates. This study evaluated two distinct kinetic models to describe hydrate growth in MCF. The multistage kinetic model showed better predictive capabilities for experimental data and maintained a low average absolute deviation. This research provides valuable insights into augmenting H-2 storage capabilities and holds promising implications for future advancements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001208396000001	Publication Date	2024-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:205764			Serial	9232
Permanent link to this record



	Author	Osorio-Tejada, J.; Escriba-Gelonch, M.; Vertongen, R.; Bogaerts, A.; Hessel, V.
	Title	CO₂ conversion to CO via plasma and electrolysis : a techno-economic and energy cost analysis			Type	A1 Journal article
	Year	2024	Publication	Energy & environmental science	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Electrification and carbon capture technologies are essential for achieving net-zero emissions in the chemical sector. A crucial strategy involves converting captured CO2 into CO, a valuable chemical feedstock. This study evaluates the feasibility of two innovative methods: plasma activation and electrolysis, using clean electricity and captured CO2. Specifically, it compares a gliding arc plasma reactor with an embedded novel carbon bed system to a modern zero-gap type low-temperature electrolyser. The plasma method stood out with an energy cost of 19.5 GJ per tonne CO, marking a 43% reduction compared to electrolysis and conventional methods. CO production costs for plasma- and electrolysis-based plants were $671 and $962 per tonne, respectively. However, due to high uncertainty regarding electrolyser costs, the CO production costs in electrolysis-based plants may actually range from $570 to $1392 per tonne. The carbon bed system in the plasma method was a key factor in facilitating additional CO generation from O-2 and enhancing CO2 conversion, contributing to its cost-effectiveness. Challenges for electrolysis included high costs of equipment and low current densities. Addressing these limitations could significantly decrease production costs, but challenges arise from the mutual relationship between intrinsic parameters, such as CO2 conversion, CO2 input flow, or energy cost. In a future scenario with affordable feedstocks and equipment, costs could drop below $500 per tonne for both methods. While this may be more challenging for electrolysis due to complexity and expensive catalysts, plasma-based CO production appears more viable and competitive.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001218045900001	Publication Date	2024-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1754-5692; 1754-5706	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	32.5	Times cited		Open Access
	Notes				Approved	Most recent IF: 32.5; 2024 IF: 29.518
	Call Number	UA @ admin @ c:irua:205986			Serial	9138
Permanent link to this record



	Author	Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P.
	Title	Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal
	Volume	11	Issue	47	Pages	26265-26276
	Keywords	A1 Journal article; Engineering sciences. Technology
	Abstract	Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001108752600001	Publication Date	2023-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 11.9; 2023 IF: 8.867
	Call Number	UA @ admin @ c:irua:201007			Serial	9031
Permanent link to this record



	Author	Bathula, G.; Rana, S.; Bandalla, S.; Dosarapu, V.; Mavurapu, S.; Rajeevan, V.V.A.; Sharma, B.; Jonnalagadda, S.B.; Baithy, M.; Vasam, C.S.
	Title	The role of WO_x and dopants (ZrO₂ and SiO₂) on CeO₂-based nanostructure catalysts in the selective oxidation of benzyl alcohol to benzaldehyde under ambient conditions			Type	A1 Journal article
	Year	2023	Publication	RSC advances	Abbreviated Journal
	Volume	13	Issue	51	Pages	36242-36253
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Herein, the efficacy of WOx-promoted CeO2-SiO2 and CeO2-ZrO2 mixed oxide catalysts in the solvent-free selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as an oxidant is reported. We evaluated the effects of the oxidant and catalyst concentration, reaction duration, and temperature on the reaction with an aim to optimize the reaction conditions. The as-prepared CeO2, CeO2-ZrO2, CeO2-SiO2, WOx/CeO2, WOx/CeO2-ZrO2, and WOx/CeO2-SiO2 catalysts were characterized by X-ray diffraction (XRD), N-2 adsorption-desorption, Raman spectroscopy, temperature-programmed desorption of ammonia (TPD-NH3), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). These characterisation results indicated that the WOx/CeO2-SiO2 catalyst possessed improved physicochemical (i.e., structural, textural, and acidic) properties owing to the strong interactivity between WOx and CeO2-SiO2. A higher number of Ce3+ ions (I-u '''/I-Total) were created with the WOx/CeO2-SiO2 catalyst than those with the other catalysts in this work, indicating the generation of a high number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst exhibited a high conversion of benzyl alcohol (>99%) and a high selectivity (100%) toward benzaldehyde compared to the other promoted catalysts (i.e., WOx/CeO2 and WOx/CeO2-ZrO2), which is attributed to the smaller particle size of the WOx and CeO2 and their high specific surface area, more significant number of acidic sites, and superior number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst could be quickly recovered and utilized at least five times without suffering any appreciable activity loss.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001123102800001	Publication Date	2023-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.9; 2023 IF: 3.108
	Call Number	UA @ admin @ c:irua:202115			Serial	9107
Permanent link to this record



	Author	Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A.
	Title	Solution-gel-based surface modification of LiNi_0.5Mn_1.5O_4-δ with amorphous Li-Ti-O coating			Type	A1 Journal article
	Year	2023	Publication	RSC advances	Abbreviated Journal
	Volume	13	Issue	47	Pages	33146-33158
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001102666700001	Publication Date	2023-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.9; 2023 IF: 3.108
	Call Number	UA @ admin @ c:irua:202091			Serial	9096
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	Author	Craco, L.; Carara, S.S.; Barboza, E. da S.; Milošević, M.V.; Pereira, T.A.S.
	Title	Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder			Type	A1 Journal article
	Year	2023	Publication	RSC advances	Abbreviated Journal
	Volume	13	Issue	26	Pages	17907-17913
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001008414700001	Publication Date	2023-06-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.9; 2023 IF: 3.108
	Call Number	UA @ admin @ c:irua:197317			Serial	8861
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	Author	Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V.
	Title	Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer			Type	A1 Journal article
	Year	2023	Publication	Nanoscale	Abbreviated Journal
	Volume		Issue		Pages	1-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001047512300001	Publication Date	2023-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364; 2040-3372	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access	Not_Open_Access: Available from 25.01.2024
	Notes				Approved	Most recent IF: 6.7; 2023 IF: 7.367
	Call Number	UA @ admin @ c:irua:198290			Serial	8819
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	Author	Sevik, C.; Bekaert, J.; Milošević, M.V.
	Title	Superconductivity in functionalized niobium-carbide MXenes			Type	A1 Journal article
	Year	2023	Publication	Nanoscale	Abbreviated Journal
	Volume	15	Issue	19	Pages	8792-8799
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000976973900001	Publication Date	2023-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364; 2040-3372	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.7; 2023 IF: 7.367
	Call Number	UA @ admin @ c:irua:196711			Serial	8938
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	Author	Wang, Y.; Yuan, Y.; Liao, X.; Van Tendeloo, G.; Zhao, Y.; Sun, C.
	Title	Chip-based in situ TEM investigation of structural thermal instability in aged layered cathode			Type	A1 Journal article
	Year	2023	Publication	Nanoscale Advances	Abbreviated Journal
	Volume	5	Issue	16	Pages	4182-4190
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Thermally induced oxygen release is an intrinsic structural instability in layered cathodes, which causes thermal runaway issues and becomes increasingly critical with the continuous improvement in energy density. Furthermore, thermal runaway events always occur in electrochemically aged cathodes, where the coupling of the thermal and electrochemical effect remains elusive. Herein, we report the anomalous segregation of cobalt metal in an aged LiCoO2 cathode, which is attributed to the local exposure of the high-energy (100) surface of LiCoO2 and weak interface Co-O dangling bonds significantly promoting the diffusion of Co. The presence of the LCO-Co interface severely aggregated the oxygen release in the form of dramatic Co growth. A unique particle-to-particle oxygen release pathway was also found, starting from the isolated high reduction areas induced by the cycling heterogeneity. This study provides atomistic insight into the robust coupling between the intrinsic structural instability and electrochemical cycling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001030149900001	Publication Date	2023-07-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2516-0230	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.7; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:198281			Serial	8841
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	Author	Detamornrat, U.; Parrilla, M.; Domínguez-Robles, J.; Anjani, Q.K.; Larrañeta, E.; De Wael, K.; Donnelly, R.F.
	Title	Transdermal on-demand drug delivery based on an iontophoretic hollow microneedle array system			Type	A1 Journal article
	Year	2023	Publication	Lab on a chip	Abbreviated Journal
	Volume	23	Issue	9	Pages	2304-2315
	Keywords	A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Transdermal drug delivery has emerged as an alternative administration route for therapeutic drugs, overcoming current issues in oral and parenteral administration. However, this technology is hindered by the low permeability of the stratum corneum of the skin. In this work, we develop a synergic combination of two enhancing technologies to contribute to an improved and on-demand drug delivery through an iontophoretic system coupled with hollow microneedles (HMNs). For the first time, a polymeric HMN array coupled with integrated iontophoresis for the delivery of charged molecules and macromolecules (e.g. proteins) is devised. To prove the concept, methylene blue, fluorescein sodium, lidocaine hydrochloride, and bovine serum albumin-fluorescein isothiocyanate conjugate (BSA-FITC) were first tested in an in vitro setup using 1.5% agarose gel model. Subsequently, the ex vivo drug permeation study using a Franz diffusion cell was conducted, exhibiting a 61-fold, 43-fold, 54-fold, and 17-fold increment of the permeation of methylene blue, fluorescein sodium, lidocaine hydrochloride, and BSA-FITC, respectively, during the application of 1 mA cm(-2) current for 6 h. Moreover, the total amount of drug delivered (i.e. in the skin and receptor compartment) was analysed to untangle the different delivery profiles according to the types of molecule. Finally, the integration of the anode and cathode into an iontophoretic hollow microneedle array system (IHMAS) offers the full miniaturisation of the concept. Overall, the IHMAS device provides a versatile wearable technology for transdermal on-demand drug delivery that can improve the administration of personalised doses, and potentially enhance precision medicine.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000971513000001	Publication Date	2023-04-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1473-0197	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.1	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.1; 2023 IF: 6.045
	Call Number	UA @ admin @ c:irua:195781			Serial	8946
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	Author	Yuan, Y.; Wu, F.-J.; Xiao, S.-T.; Wang, Y.-T.; Yin, Z.-W.; Van Tendeloo, G.; Chang, G.-G.; Tian, G.; Hu, Z.-Y.; Wu, S.-M.; Yang, X.-Y.
	Title	Hierarchical zeolites containing embedded Cd_0.2Zn_0.8S as a photocatalyst for hydrogen production from seawater			Type	A1 Journal article
	Year	2023	Publication	Chemical communications	Abbreviated Journal
	Volume	59	Issue	47	Pages	7275-7278
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Uncovering an efficient and stable photocatalytic system for seawater splitting is a highly desirable but challenging goal. Herein, Cd0.2Zn0.8S@Silicalite-1 (CZS@S-1) composites, in which CZS is embedded in the hierarchical zeolite S-1, were prepared and show remarkably high activity, stability and salt resistance in seawater.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000994367000001	Publication Date	2023-05-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345; 1364-548x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.9; 2023 IF: 6.319
	Call Number	UA @ admin @ c:irua:197291			Serial	8878
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	Author	Van Echelpoel, R.; Schram, J.; Parrilla, M.; Daems, D.; Slosse, A.; Van Durme, F.; De Wael, K.
	Title	Electrochemical methods for on-site multidrug detection at festivals			Type	A1 Journal article
	Year	2022	Publication	Sensors & Diagnostics	Abbreviated Journal
	Volume	1	Issue	1	Pages	793-802
	Keywords	A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Two electrochemical methodologies, i.e. flowchart and dual-sensor, were developed to aid law enforcement present at festivals to obtain a rapid indication of the presence of four illicit drugs in suspicious samples encountered.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2022-06-01
	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	OpenAccess
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:188521			Serial	8856
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	Author	De Kerf, T.; Gestels, A.; Janssens, K.; Scheunders, P.; Steenackers, G.; Vanlanduit, S.
	Title	Quantitative detection of corrosion minerals in carbon steel using shortwave infrared hyperspectral imaging			Type	A1 Journal article
	Year	2022	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	12	Issue	50	Pages	32775-32783
	Keywords	A1 Journal article; Engineering sciences. Technology; Vision lab; Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	This study presents a novel method for the detection and quantification of atmospheric corrosion products on carbon steel. Using hyperspectral imaging (HSI) in the short-wave infrared range (SWIR) (900-1700 nm), we are able to identify the most common corrosion minerals such as: alpha-FeO(OH) (goethite), gamma-FeO(OH) (lepidocrocite), and gamma-Fe2O3 (maghemite). Six carbon steel samples were artificially corroded in a salt spray chamber, each sample with a different duration (between 1 h and 120 hours). These samples were analysed by scanning X-ray diffraction (XRD) and also using a SWIR HSI system. The XRD data is used as baseline data. A random forest regression algorithm is used for training on the combined XRD and HSI data set. Using the trained model, we can predict the abundance map based on the HSI images alone. Several image correlation metrics are used to assess the similarity between the original XRD images and the HSI images. The overall abundance is also calculated and compared for XRD and HSI images. The analysis results show that we are able to obtain visually similar images, with error rates ranging from 3.27 to 13.37%. This suggests that hyperspectral imaging could be a viable tool for the study of corrosion minerals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000885554600001	Publication Date	2022-11-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.9
	Call Number	UA @ admin @ c:irua:192085			Serial	7334
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	Author	Scandura, G.; Eid, S.; Alnajjar, A.A.; Paul, T.; Karanikolos, G.N.; Shetty, D.; Omer, K.; Alqerem, R.; Juma, A.; Wang, H.; Arafat, H.A.; Dumee, L.F.
	Title	Photo-responsive metal-organic frameworks – design strategies and emerging applications in photocatalysis and adsorption			Type	A1 Journal article
	Year	2023	Publication	Materials Advances	Abbreviated Journal
	Volume	4	Issue	5	Pages	1258-1285
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Stimuli-responsive metal-organic frameworks (MOFs) are highly versatile porous materials with the ability to respond to different external stimuli, including temperature, pressure, pH, and light. The MOF properties can switch reversibly under specific light irradiation, opening the doors to various applications. This review focuses on design strategies to obtain photo-responsive MOFs, namely (i) encapsulation of photo-switchable molecules as guests in MOF porous structures, (ii) fabrication of MOF composites, (iii) post-synthesis modification, and (iv) synthesis of MOFs with photo-responsive ligands. The most recent reports from the literature are herein reviewed and analyzed in terms of material chemistry and performance. Comparisons between the different strategies are performed and future challenges are discussed. The critical aspect of the fatigue of photo-responsive MOFs applied for prolonged cycling of irradiation is also discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000938241000001	Publication Date	2023-02-24
	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:199418			Serial	8913
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	Author	Pattyn, C.; Maira, N.; Buddhadasa, M.; Vervloessem, E.; Iseni, S.; Roy, N.C.; Remy, A.; Delplancke, M.-P.; De Geyter, N.; Reniers, F.
	Title	Disproportionation of nitrogen induced by DC plasma-driven electrolysis in a nitrogen atmosphere			Type	A1 Journal article
	Year	2022	Publication	Green Chemistry	Abbreviated Journal	Green Chem
	Volume	24	Issue	18	Pages	7100-7112
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nitrogen disproportionation i.e. its simultaneous conversion to compounds of higher (NOx) and lower (NH3) oxidation states in a N-2 DC plasma-driven electrolysis process with a plasma cathode is investigated. This type of plasma-liquid interaction exhibits a growing interest for many applications, in particular nitrogen fixation where it represents a green alternative to the Haber-Bosch process. Optical emission spectroscopy, FTIR and electrochemical sensing systems are used to characterize the gas phase physico-chemistry while the liquid phase is analyzed via ionic chromatography and colorimetric assays. Experiments suggest that lowering the discharge current enhances nitrogen reduction and facilitates the transfer of nitrogen compounds to the liquid phase. Large amounts of water vapor appear to impact the gas discharge physico-chemistry and to favor the vibrational excitation of N-2, a key parameter for an energy-efficient nitrogen fixation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000847733600001	Publication Date	2022-08-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262; 1463-9270	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.8	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.8
	Call Number	UA @ admin @ c:irua:190655			Serial	7145
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	Author	Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F.
	Title	Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell			Type	A1 Journal article
	Year	2022	Publication	Catalysis Science & Technology	Abbreviated Journal	Catal Sci Technol
	Volume	12	Issue	22	Pages	6676-6686
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000865542600001	Publication Date	2022-10-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2044-4753; 2044-4761	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5
	Call Number	UA @ admin @ c:irua:191389			Serial	7185
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	Author	Zhang, Y.; Sahoo, P.K.; Ren, P.; Qin, Y.; Cauwenbergh, R.; Nimmegeers, P.; Gandhi, S.R.; Van Passel, S.; Guidetti, A.; Das, S.
	Title	Transition metal-free approach for the late-stage benzylic C(sp³)-H etherifications and esterifications			Type	A1 Journal article
	Year	2022	Publication	Chemical Communications	Abbreviated Journal	Chem Commun
	Volume	58	Issue	81	Pages	11454-11457
	Keywords	A1 Journal article; Engineering Management (ENM); Organic synthesis (ORSY); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
	Abstract	Herein, we report a transition metal-free approach for the regioselective functionalisation of benzylic C(sp3)-H bonds using alcohols and carboxylic acids as the nucleophiles. This approach provides a straightforward route for the synthesis of various benzylic ethers and esters to provide a wide generality of this system. Expediently, twelve pharmaceutically relevant compounds have been synthesized using this strategy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000857171200001	Publication Date	2022-09-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345; 1364-548x	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:190191			Serial	7372
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	Author	Dubinina, T.; Maklakov, S.; Petrusevich, E.; Borisova, N.E.; Trashin, S.A.; De Wael, K.; Tomilova, L.G.
	Title	Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Chemistry	Abbreviated Journal	New J Chem
	Volume	45	Issue	32	Pages	14815-14821
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000680389800001	Publication Date	2021-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.269	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.269
	Call Number	UA @ admin @ c:irua:179884			Serial	8379
Permanent link to this record



	Author	Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H.
	Title	Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Chemistry	Abbreviated Journal	New J Chem
	Volume	45	Issue		Pages	9368-9374
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000645671700001	Publication Date	2021-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.269	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.269
	Call Number	UA @ admin @ c:irua:178245			Serial	7006
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