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	Author	Moura, V.N.; Dantas, D.S.; Farias, G.A.; Chaves, A.; Milošević, M.V.
	Title	Latent superconductivity at parallel interfaces in a superlattice dominated by another collective quantum phase			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	1	Pages	014516-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically examine behavior of superconductivity at parallel interfaces separating the domains of another dominant collective excitation, such as charge density waves or spin density waves. Due to their competitive coupling in a two-component Ginzburg-Landau model, suppression of the dominant order parameter at the interfacial planes allows for nucleation of the (hidden) superconducting order parameter at those planes. In such a case, we demonstrate how the number of the parallel interfacial planes and the distance between them are linked to the number and the size of the emerging superconducting gaps in the system, as well as the versatility and temperature evolution of the possible superconducting phases. These findings bear relevance to a broad selection of known layered superconducting materials, as well as to further design of artificial (e.g., oxide) superlattices, where the interplay between competing order parameters paves the way towards otherwise unattainable superconducting states, some with enhanced superconducting critical temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000834346000004	Publication Date	2022-07-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:189520			Serial	7179
Permanent link to this record



	Author	Vizarim, N.P.; Souza, J.C.B.; Reichhardt, C.J.O.; Reichhardt, C.; Milošević, M.V.; Venegas, P.A.
	Title	Soliton motion in skyrmion chains : stabilization and guidance by nanoengineered pinning			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	22	Pages	224409-224412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using a particle-based model we examine the depinning motion of solitons in skyrmion chains in quasi -onedimensional (1D) and two-dimensional (2D) systems containing embedded 1D interfaces. The solitons take the form of a particle or hole in a commensurate chain of skyrmions. Under an applied drive, just above a critical depinning threshold, the soliton moves with a skyrmion Hall angle of zero. For higher drives, the entire chain depins, and in a 2D system we observe that both the solitons and chain move at zero skyrmion Hall angle and then transition to a finite skyrmion Hall angle as the drive increases. In a 2D system with a 1D interface that is at an angle to the driving direction, there can be a reversal of the sign of the skyrmion Hall angle from positive to negative. Our results suggest that solitons in skyrmion systems could be used as information carriers in racetrack geometries that would avoid the drawbacks of finite skyrmion Hall angles. The soliton states become mobile at significantly lower drives than the depinning transition of the skyrmion chains themselves.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000823038900004	Publication Date	2022-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:189671			Serial	7209
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	Author	Cunha, S.M.; da Costa, D.R.; Pereira, J.M., Jr.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M.
	Title	Tunneling properties in α-T₃ lattices : effects of symmetry-breaking terms			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	16	Pages	165402-165414
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The alpha-T3 lattice model interpolates a honeycomb (graphene-like) lattice and a T3 (also known as dice) lattice via the parameter alpha. These lattices are made up of three atoms per unit cell. This gives rise to an additional dispersionless flat band touching the conduction and valence bands. Electrons in this model are analogous to Dirac fermions with an enlarged pseudospin, which provides unusual tunneling features like omnidirectional Klein tunneling, also called super-Klein tunneling (SKT). However, it is unknown how small deviations in the equivalence between the atomic sites, i.e., variations in the alpha parameter, and the number of tunnel barriers changes the transmission properties. Moreover, it is interesting to learn how tunneling occurs through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion. In this paper we investigate these properties, its dependence on the number of square barriers and the alpha parameter for either gapped and gapless cases. Furthermore, we compare these results to the case where electrons tunnel from a region with linear dispersion to a region with a bandgap. In the latter case, contrary to tunneling through a potential barrier, the SKT is no longer observed. Finally, we find specific cases where transmission is allowed due to a symmetry breaking of sublattice equivalence.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000805195200001	Publication Date	2022-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188614			Serial	7222
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Identification of a unique pyridinic FeN₄C_x electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies			Type	A1 Journal article
	Year	2022	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	126	Issue	34	Pages	14460-14469
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000859545200001	Publication Date	2022-08-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:191469			Serial	7268
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	Author	Gurel, T.; Altunay, Y.A.; Bulut, P.; Yildirim, S.; Sevik, C.
	Title	Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn₂Te₄			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	19	Pages	195204-195210
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000918954800001	Publication Date	2022-11-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:194384			Serial	7290
Permanent link to this record



	Author	Lazarevic, N.; Baum, A.; Milosavljevic, A.; Peis, L.; Stumberger, R.; Bekaert, J.; Solajic, A.; Pesic, J.; Wang, A.; Scepanovic, M.; Abeykoon, A.M.M.; Milošević, M.V.; Petrovic, C.; Popovic, Z.V.; Hackl, R.
	Title	Evolution of lattice, spin, and charge properties across the phase diagram of Fe_1-xS_x			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	9	Pages	094510-94519
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A Raman scattering study covering the entire substitution range of the FeSe1-xSx solid solution is presented. Data were taken as a function of sulfur concentration x for 0 <= x <= 1, of temperature and of scattering symmetry. All types of excitations including phonons, spins, and charges are analyzed in detail. It is observed that the energy and width of the iron-related B-1g phonon mode vary continuously across the entire range of sulfur substitution. The A(1g) chalcogenide mode disappears above x = 0.23 and reappears at a much higher energy for x = 0.69. In a similar way the spectral features appearing at finite doping in A(1g) symmetry vary discontinuously. The magnetic excitation centered at approximately 500 cm(-1) disappears above x = 0.23 where the A(1g) lattice excitations exhibit a discontinuous change in energy. The low-energy mode associated with fluctuations displays maximal intensity at the nematostructural transition and thus tracks the phase boundary.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000917933500004	Publication Date	2022-09-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:194397			Serial	7304
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	Author	dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M.
	Title	Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	126	Issue	45	Pages	19519-19531
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000883021700001	Publication Date	2022-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	10	Open Access	Not_Open_Access
	Notes	The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) .			Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:192104			Serial	7311
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	Author	Pascucci, F.; Conti, S.; Neilson, D.; Tempère, J.; Perali, A.
	Title	Josephson effect as a signature of electron-hole superfluidity in bilayers of van der Waals heterostructures			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	22	Pages	L220503-6
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	We investigate a Josephson junction in an electron-hole superfluid in a double-layer transition metal dichalco-genide heterostructure. The observation of a critical tunneling current is a clear signature of superfluidity. In addition, we find the BCS-BEC crossover physics in the narrow barrier region controls the critical current across the entire system. The corresponding critical velocity, which is measurable in this system, has a maximum when the excitations pass from bosonic to fermionic. Remarkably, this occurs for the density at the boundary of the BEC to BCS-BEC crossover regime determined from the condensate fraction. This provides, in a semiconductor system, an experimental way to determine the position of this boundary.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000903924400007	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:193402			Serial	7316
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	Author	Nulens, L.; Dausy, H.; Wyszynski, M.J.; Raes, B.; Van Bael, M.J.; Milošević, M.V.; Van de Vondel, J.
	Title	Metastable states and hidden phase slips in nanobridge SQUIDs			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	13	Pages	134518-134519
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this paper, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000904657300007	Publication Date	2022-10-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:193393			Serial	7321
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	Author	Zhang, L.; Heijkers, S.; Wang, W.; Martini, L.M.; Tosi, P.; Yang, D.; Fang, Z.; Bogaerts, A.
	Title	Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling			Type	A1 Journal article
	Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	31	Issue	5	Pages	055014
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nanosecond pulsed discharge plasma shows a high degree of non-equilibrium, and exhibits relatively high conversions in the dry reforming of methane. To further improve the application, a good insight of the underlying mechanisms is desired. We developed a chemical kinetics model to explore the underlying plasma chemistry in nanosecond pulsed discharge. We compared the calculated conversions and product selectivities with experimental results, and found reasonable agreement in a wide range of specific energy input. Hence, the chemical kinetics model is able to provide insight in the underlying plasma chemistry. The modeling results predict that the most important dissociation reaction of CO<sub>2</sub>and CH<sub>4</sub>is electron impact dissociation. C<sub>2</sub>H<sub>2</sub>is the most abundant hydrocarbon product, and it is mainly formed upon reaction of two CH<sub>2</sub>radicals. Furthermore, the vibrational excitation levels of CO<sub>2</sub>contribute for 85% to the total dissociation of CO<sub>2</sub>.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000797660000001	Publication Date	2022-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access	OpenAccess
	Notes	China Scholarship Council; National Natural Science Foundation of China, 11965018 ; This work is supported by the National Natural Science Foundation of China (Grant Nos. 52077026, 11965018), L Zhang was also supported by the China Scholarship Council (CSC). Data availability statement The data that support the findings of this study are available upon reasonable request from the authors.			Approved	Most recent IF: 3.8
	Call Number	PLASMANT @ plasmant @c:irua:188537			Serial	7069
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	Author	Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B.
	Title	Foundations of plasma catalysis for environmental applications			Type	A1 Journal article
	Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000804396200001	Publication Date	2022-03-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access	OpenAccess
	Notes	H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER).			Approved	Most recent IF: 3.8
	Call Number	PLASMANT @ plasmant @c:irua:188539			Serial	7070
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	Author	Biondo, O.; Fromentin, C.; Silva, T.; Guerra, V.; van Rooij, G.; Bogaerts, A.
	Title	Insights into the limitations to vibrational excitation of CO₂: validation of a kinetic model with pulsed glow discharge experiments			Type	A1 Journal article
	Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	31	Issue	7	Pages	074003
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Vibrational excitation represents an efficient channel to drive the dissociation of CO<sub>2</sub>in a non-thermal plasma. Its viability is investigated in low-pressure pulsed discharges, with the intention of selectively exciting the asymmetric stretching mode, leading to stepwise excitation up to the dissociation limit of the molecule. Gas heating is crucial for the attainability of this process, since the efficiency of vibration–translation (V–T) relaxation strongly depends on temperature, creating a feedback mechanism that can ultimately thermalize the discharge. Indeed, recent experiments demonstrated that the timeframe of V–T non-equilibrium is limited to a few milliseconds at ca. 6 mbar, and shrinks to the<italic>μ</italic>s-scale at 100 mbar. With the aim of backtracking the origin of gas heating in pure CO<sub>2</sub>plasma, we perform a kinetic study to describe the energy transfers under typical non-thermal plasma conditions. The validation of our kinetic scheme with pulsed glow discharge experiments enables to depict the gas heating dynamics. In particular, we pinpoint the role of vibration–vibration–translation relaxation in redistributing the energy from asymmetric to symmetric levels of CO<sub>2</sub>, and the importance of collisional quenching of CO<sub>2</sub>electronic states in triggering the heating feedback mechanism in the sub-millisecond scale. This latter finding represents a novelty for the modelling of low-pressure pulsed discharges and we suggest that more attention should be paid to it in future studies. Additionally, O atoms convert vibrational energy into heat, speeding up the feedback loop. The efficiency of these heating pathways, even at relatively low gas temperature and pressure, underpins the lifetime of V–T non-equilibrium and suggests a redefinition of the optimal conditions to exploit the ‘ladder-climbing’ mechanism in CO<sub>2</sub>discharges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000839466500001	Publication Date	2022-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access	OpenAccess
	Notes	Fundação para a Ciência e a Tecnologia, PLA/0076/2021 ; H2020 Marie Skłodowska-Curie Actions, 813393 ; This research was supported by the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). V Guerra and T Silva were partially funded by the Portuguese ‘FCT-Fundação para a Ciência e a Tecnologia’, under Projects UIDB/50010/2020, UIDP/50010/2020, PTDC/FISPLA/1616/2021 and EXPL/FIS-PLA/0076/2021. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 3.8
	Call Number	PLASMANT @ plasmant @c:irua:190008			Serial	7106
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	Author	Van Putte, N.; Meire, P.; Seuntjens, P.; Joris, I.; Verreydt, G.; Hambsch, L.; Temmerman, S.
	Title	Solving hindered groundwater dynamics in restored tidal marshes by creek excavation and soil amendments : a model study			Type	A1 Journal article
	Year	2022	Publication	Ecological engineering: the journal of ecotechnology	Abbreviated Journal	Ecol Eng
	Volume	178	Issue		Pages	106583-15
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL); Ecosphere
	Abstract	Groundwater fluxes in tidal marshes largely control key ecosystem functions and services, such as vegetation growth, soil carbon sequestration, and nutrient cycling. In tidal marshes restored on formerly embanked agricultural land, groundwater fluxes are often limited as compared to nearby natural marshes, as a result of historical agricultural soil compaction. To improve the functioning of restored tidal marshes, knowledge is needed on how much certain design options can optimize soil-groundwater interactions in future restoration projects. Based on measured data on soil properties and tidally induced groundwater dynamics, we calibrated and evaluated a 2D vertical model of a creek-marsh cross-section, accounting for both saturated and unsaturated groundwater flow and solute transport in a variably saturated groundwater flow model. We found that model simulations of common restoration practices such as soil amendments (increasing the depth of porous soil on top of the compact layer) and creek excavation (increasing the creek density) increase the soil aeration depth and time, the drainage depth and the solute flux, and decrease the residence time of solutes in the porewater. Our simulations indicate that increasing the depth to the compact layer from 20 cm to 40 cm, or increasing the creek density from 1 creek to 2 creeks along a 50 m marsh transect (while maintaining the total creek cross-sectional area), in both cases more than doubles the volume of water processed by the marsh soil. We discuss that this may stimulate nutrient cycling. As such, our study demonstrates that groundwater modelling can support the design of marsh restoration measures aiming to optimize groundwater fluxes and related ecosystem services.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000795478200005	Publication Date	2022-03-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8574	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.8
	Call Number	UA @ admin @ c:irua:186605			Serial	7210
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	Author	Tennyson, J.; Mohr, S.; Hanicinec, M.; Dzarasova, A.; Smith, C.; Waddington, S.; Liu, B.; Alves, L.L.; Bartschat, K.; Bogaerts, A.; Engelmann, S.U.; Gans, T.; Gibson, A.R.; Hamaguchi, S.; Hamilton, K.R.; Hill, C.; O’Connell, D.; Rauf, S.; van ’t Veer, K.; Zatsarinny, O.
	Title	The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions			Type	A1 Journal article
	Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	31	Issue	9	Pages	095020
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000895762200001	Publication Date	2022-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access	OpenAccess
	Notes	Engineering and Physical Sciences Research Council, EP/N509577/1 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Science and Technology Facilities Council, ST/K004069/1 ; National Science Foundation, OAC-1834740 ;			Approved	Most recent IF: 3.8
	Call Number	PLASMANT @ plasmant @c:irua:192845			Serial	7245
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	Author	Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
	Title	Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study			Type	A1 Journal article
	Year	2022	Publication	Archives Of Biochemistry And Biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	717	Issue		Pages	109136
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000767632000001	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes	We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 3.9
	Call Number	PLASMANT @ plasmant @c:irua:185874			Serial	6905
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	Author	Lamonier, J.-F.; Bogaerts, A.
	Title	Feature Papers to Celebrate “Environmental Catalysis”—Trends & Outlook			Type	Editorial
	Year	2022	Publication	Catalysts	Abbreviated Journal	Catalysts
	Volume	12	Issue	7	Pages	720
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This Special Issue collects three reviews, eight articles, and two communications related to the design of catalysts for environmental applications, such as the transformation of several pollutants into harmless or valuable products [...]
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000831734700001	Publication Date	2022-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4344	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	PLASMANT @ plasmant @c:irua:189202			Serial	7074
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	Author	Poppe, R.; Vandemeulebroucke, D.; Neder, R.B.; Hadermann, J.
	Title	Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li_1.2Ni_0.13Mn_0.54Co_0.13O₂			Type	A1 Journal article
	Year	2022	Publication	IUCrJ	Abbreviated Journal	Iucrj
	Volume	9	Issue	5	Pages	695-704
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In contrast to perfectly periodic crystals, materials with short-range order produce diffraction patterns that contain both Bragg reflections and diffuse scattering. To understand the influence of short-range order on material properties, current research focuses increasingly on the analysis of diffuse scattering. This article verifies the possibility to refine the short-range order parameters in submicrometre-sized crystals from diffuse scattering in single-crystal electron diffraction data. The approach was demonstrated on Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>, which is a state-of-the-art cathode material for lithium-ion batteries. The intensity distribution of the 1D diffuse scattering in the electron diffraction patterns of Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>depends on the number of stacking faults and twins in the crystal. A model of the disorder in Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>was developed and both the stacking fault probability and the percentage of the different twins in the crystal were refined using an evolutionary algorithm in<italic>DISCUS</italic>. The approach was applied on reciprocal space sections reconstructed from 3D electron diffraction data since they exhibit less dynamical effects compared with in-zone electron diffraction patterns. A good agreement was achieved between the calculated and the experimental intensity distribution of the diffuse scattering. The short-range order parameters in submicrometre-sized crystals can thus successfully be refined from the diffuse scattering in single-crystal electron diffraction data using an evolutionary algorithm in<italic>DISCUS</italic>.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000852551800018	Publication Date	2022-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-2525	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes	The research leading to these results has received funding from the Research Foundation Flanders, G035619N G040116N ;			Approved	Most recent IF: 3.9
	Call Number	EMAT @ emat @c:irua:190647			Serial	7105
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	Author	Segura, P.C.; De Meur, Q.; Alloul, A.; Tanghe, A.; Onderwater, R.; Vlaeminck, S.E.; Vande Wouwer, A.; Wattiez, R.; Dewasme, L.; Leroy, B.
	Title	Preferential photoassimilation of volatile fatty acids by purple non-sulfur bacteria : experimental kinetics and dynamic modelling			Type	A1 Journal article
	Year	2022	Publication	Biochemical engineering journal	Abbreviated Journal	Biochem Eng J
	Volume	186	Issue		Pages	108547-10
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Purple non-sulfur bacteria (PNSB) are known for their metabolic versatility and thrive as anoxygenic photoheterotrophs. In environmental engineering and resource recovery, cells would grow on mixtures of volatile fatty acids (VFA) generated by anaerobic fermentation of waste streams. In this study, we aim to better understand the behavior of Rhodospirillum rubrum, a model PNSB species, grown using multiple VFA as carbon sources. We highlighted that assimilation of individual VFA follows a sequential pattern. Based on observations in other PNSB, this seems to be specific to isocitrate lyase-lacking organisms. We hypothesized that the inhibition phenomenon could be due to the regulation of the metabolic fluxes in the substrate cycle between acetoacetyl-CoA and crotonyl-CoA. Developed macroscopic dynamic models showed a good predictive capability for substrate competition for every VFA mixture containing acetate, propionate, and/or butyrate. These novel insights provide valuable input for better design and operation of PNSB-based waste treatment solutions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000891992900005	Publication Date	2022-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1369-703x; 1873-295x	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:192741			Serial	7332
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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	Tessema, G.A.; van der Borg, J.; Van Rompaey, A.; Van Passel, S.; Adgo, E.; Minale, A.S.; Asrese, K.; Frankl, A.; Poesen, J.
	Title	Benefit segmentation of tourists to geosites and its implications for sustainable development of geotourism in the Southern Lake Tana Region, Ethiopia			Type	A1 Journal article
	Year	2022	Publication	Sustainability	Abbreviated Journal	Sustainability-Basel
	Volume	14	Issue	6	Pages	3411-3425
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	Geotourism is a sustainable type of tourism that focuses on the geological and geomorphological heritages of an area, and the associated cultural and biodiversity features. Though the popularity of geotourism is rapidly growing, research on the demand side, particularly on segmenting tourists to geosites and understanding their profiles, is limited. This obviously makes the designing of effective tourism policies that aim at developing geotourism sustainably very difficult. Hence, the main objectives of this study were to segment and profile tourists to geosites based on the benefits sought, and to show its implications for sustainable development of geotourism. With a survey of 415 tourists, this study clustered tourists to geosites in the southern Lake Tana region in Ethiopia based on the benefits sought. A factor-cluster method was applied to segment the tourists. The study identified four distinct segments: Activity-Nature Lovers, Culture Lovers, Nature-Culture Lovers, and Want-It-Alls. These segments differed in their demographic, trip, and behavioral characteristics. The findings implied that for sustainable development, destination managers and marketers need to customize their geotourism product development and marketing strategies based on the needs and characteristics of each market segment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000774527600001	Publication Date	2022-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2071-1050	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.9
	Call Number	UA @ admin @ c:irua:188043			Serial	7353
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	Author	Dehhaghi, S.; Choobchian, S.; Ghobadian, B.; Farhadian, H.; Viira, A.-H.; Stefanie, H.I.; Van Passel, S.; Azadi, H.
	Title	Five-year development plans of renewable energy policies in Iran : a content analysis			Type	A1 Journal article
	Year	2022	Publication	Sustainability	Abbreviated Journal	Sustainability-Basel
	Volume	14	Issue	3	Pages	1501
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	Renewable energy (RE) policies can play an effective role in the development of renewable resources. The main goal of this paper was to conduct a content analysis on RE development policies in Iran's five-year National Development Plan (NDP) by investigating upstream national documents. To achieve the goal, 29 upstream documents related to RE were identified and analyzed through a systematic literature review. Then, a qualitative content analysis was applied to analyze the documents. The results showed that Iran's current RE policies need to be reviewed, reformed, and strengthened. For example, lack of sufficient attention to renewable heat and fuel was one of the deficiencies of RE policies in Iran's five-year NDP. The decentralization of policymaking in the unified organization was also one of the weaknesses in the policymaking process of the RE. Iran can develop sustainable and clean RE policies by using sources such as solar, wind, geothermal, hydropower, wave, and tidal power. The paper concludes that, although RE policies have the potential for development in Iran due to environmental, social, and economic advantages, they could face some infrastructural, managerial, socio-cultural, and economic challenges. Accordingly, effective and innovative policymaking is required to meet such challenges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000754912800001	Publication Date	2022-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2071-1050	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.9
	Call Number	UA @ admin @ c:irua:186501			Serial	7358
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	Author	Mallick, S.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Hayward, M.A.
	Title	The crystal and defect structures of polar KBiNb₂O₇			Type	A1 Journal article
	Year	2022	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal	Dalton T
	Volume	51	Issue	5	Pages	1866-1873
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	KBiNb2O7 was prepared from RbBiNb2O7 by a sequence of cation exchange reactions which first convert RbBiNb2O7 to LiBiNb2O7, before KBiNb2O7 is formed by a further K-for-Li cation exchange. A combination of neutron, synchrotron X-ray and electron diffraction data reveal that KBiNb2O7 adopts a polar, layered, perovskite structure (space group A11m) in which the BiNb2O7 layers are stacked in a (0, ½, z) arrangement, with the K+ cations located in half of the available 10-coordinate interlayer cation sites. The inversion symmetry of the phase is broken by a large displacement of the Bi3+ cations parallel to the y-axis. HAADF-STEM images reveal that KBiNb2O7 exhibits frequent stacking faults which convert the (0. ½, z) layer stacking to (½, 0, z) stacking and vice versa, essentially switching the x- and y-axes of the material. By fitting the complex diffraction peak shape of the SXRD data collected from KBiNb2O7 it is estimated that each layer has approximately an ~11% chance of being defective – a high level which is attributed to the lack of cooperative NbO6 tilting in the material, which limits the lattice strain associated with each fault.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000741540300001	Publication Date	2022-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1477-9226	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4	Times cited		Open Access	OpenAccess
	Notes	Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford/Warwick Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE18786). Experiments at the ISIS pulsed neutron facility were supported by a beam time allocation from the STFC (RB 2000148). SM thanks Somerville College for an Oxford Ryniker Lloyd scholarship. PSH and WZ thank the National Science Foundation (DMR-2002319) for support.			Approved	Most recent IF: 4
	Call Number	EMAT @ emat @c:irua:185504			Serial	6951
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	Author	Gao, C.; Hofer, C.; Jannis, D.; Béché, A.; Verbeeck, J.; Pennycook, T.J.
	Title	Overcoming contrast reversals in focused probe ptychography of thick materials: An optimal pipeline for efficiently determining local atomic structure in materials science			Type	A1 Journal article
	Year	2022	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	121	Issue	8	Pages	081906
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Ptychography provides highly efficient imaging in scanning transmission electron microscopy (STEM), but questions have remained over its applicability to strongly scattering samples such as those most commonly seen in materials science. Although contrast reversals can appear in ptychographic phase images as the projected potentials of the sample increase, we show here how these can be easily overcome by a small amount of defocus. The amount of defocus is small enough that it not only can exist naturally when focusing using the annular dark field (ADF) signal but can also be adjusted post acquisition. The ptychographic images of strongly scattering materials are clearer at finite doses than other STEM techniques and can better reveal light atomic columns within heavy lattices. In addition, data for ptychography can now be collected simultaneously with the fastest of ADF scans. This combination of sensitivity and interpretability presents an ideal workflow for materials science.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000844403300006	Publication Date	2022-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4	Times cited	9	Open Access	OpenAccess
	Notes	European Research Council, 802123-HDEM ; HORIZON EUROPE European Research Council, 823717-ESTEEM3 ; Fonds Wetenschappelijk Onderzoek, G042920N ; Fonds Wetenschappelijk Onderzoek, G042820N ; Horizon 2020 Framework Programme, 101017720 ; Fonds Wetenschappelijk Onderzoek, G013122N ; esteem3reported; esteem3jra			Approved	Most recent IF: 4
	Call Number	EMAT @ emat @c:irua:190670			Serial	7120
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	Author	Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L.
	Title	Two-dimensional semimetal states in transition metal trichlorides : a first-principles study			Type	A1 Journal article
	Year	2022	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	121	Issue	11	Pages	112405-112407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000863219400003	Publication Date	2022-09-15
	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
	Impact Factor	4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4
	Call Number	UA @ admin @ c:irua:191541			Serial	7223
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	Author	Yagmurcukardes, N.; Bayram, A.; Aydin, H.; Yagmurcukardes, M.; Acikbas, Y.; Peeters, F.M.; Celebi, C.
	Title	Anisotropic etching of CVD grown graphene for ammonia sensing			Type	A1 Journal article
	Year	2022	Publication	IEEE sensors journal	Abbreviated Journal	Ieee Sens J
	Volume	22	Issue	5	Pages	3888-3895
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Bare chemical vapor deposition (CVD) grown graphene (GRP) was anisotropically etched with various etching parameters. The morphological and structural characterizations were carried out by optical microscopy and the vibrational properties substrates were obtained by Raman spectroscopy. The ammonia adsorption and desorption behavior of graphene-based sensors were recorded via quartz crystal microbalance (QCM) measurements at room temperature. The etched samples for ambient NH3 exhibited nearly 35% improvement and showed high resistance to humidity molecules when compared to bare graphene. Besides exhibiting promising sensitivity to NH3 molecules, the etched graphene-based sensors were less affected by humidity. The experimental results were collaborated by Density Functional Theory (DFT) calculations and it was shown that while water molecules fragmented into H and O, NH3 interacts weakly with EGPR2 sample which reveals the enhanced sensing ability of EGPR2. Apparently, it would be more suitable to use EGRP2 in sensing applications due to its sensitivity to NH3 molecules, its stability, and its resistance to H2O molecules in humid ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766276000010	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-437x; 1558-1748	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.3	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.3
	Call Number	UA @ admin @ c:irua:187257			Serial	7126
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	Author	Wang, J.; Zhang, K.; Kavak, S.; Bals, S.; Meynen, V.
	Title	Modifying the Stöber Process: Is the Organic Solvent Indispensable?			Type	A1 Journal Article
	Year	2022	Publication	Chemistry-A European Journal	Abbreviated Journal	Chem-Eur J
	Volume		Issue		Pages
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	The Stöber method is one of the most important and fundamental processes for the synthesis of inorganic (nano)materials but has the drawback of using a large amount of organic solvent. Herein, ethanol was used as an example to explore if the organic solvent in a typical Stöber method can be omitted. It was found that ethanol increases the particle size of the obtained silica spheres and aids the formation of uniform silica particles rather than forming a gel. Nevertheless, the results indicated that an organic solvent in the initial synthesis mixture is not indispensable. An initially immiscible synthesis method was discovered, which can replace the organic solvent-based Stöber method to successfully synthesize silica particles with the same size ranges as the original Stöber process without addition of organic solvents. Moreover, this process can be of further value for the extension to synthesis processes of other materials based on the Stöber process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000898283500001	Publication Date	2022-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.3	Times cited	3	Open Access	OpenAccess
	Notes	The authors are grateful to Alexander Vansant and Dr. Steven Mullens of VITO for their contributions to the DLS measurements in this paper. J.W acknowledges the State Scholarship funded by the China Scholarship Council (201806060123). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). S.K acknowledges the Flemish Fund for Scientific Research (FWO Flanders) through a PhD research grant (1181122N).			Approved	Most recent IF: 4.3
	Call Number	EMAT @ emat @c:irua:191646			Serial	7233
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	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
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	Author	Bal, K.M.; Neyts, E.C.
	Title	Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory			Type	A1 Journal article
	Year	2022	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	157	Issue	18	Pages	184113-10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000885260600002	Publication Date	2022-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.4
	Call Number	UA @ admin @ c:irua:192076			Serial	7266
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	Author	Barich, H.; Cánovas, R.; De Wael, K.
	Title	Electrochemical identification of hazardous phenols and their complex mixtures in real samples using unmodified screen-printed electrodes			Type	A1 Journal article
	Year	2022	Publication	Journal of electroanalytical chemistry : an international journal devoted to all aspects of electrode kynetics, interfacial structure, properties of electrolytes, colloid and biological electrochemistry.	Abbreviated Journal	J Electroanal Chem
	Volume	904	Issue		Pages	115878
	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	The electrochemical behavior of some of the most relevant endocrine-disrupting phenols using unmodified carbon screen-printed electrodes (SPEs) is described for the first time. Experiments were made to assess the electrochemical behavior of phenol (PHOH), pentachlorophenol (PCP), 4-tert octylphenol (OP) and bisphenol A (BPA) and their determination in the most favorable conditions, using voltammetric methods such as cyclic voltammetry (CV), linear sweep voltammetry (LSV) and square wave voltammetry (SWV) in Britton Robinson (BR) buffer. Further, the usefulness of the electrochemical approach was validated with real samples from a local river and was compared to commercial phenols test kit, which is commonly used for on-site screening in industrial streams and wastewaters. Finally, the approach was compared with a lab-bench standard method using real samples, i.e., high-performance liquid chromatography with a photodiode array detector (HPLC-DAD).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000741151200005	Publication Date	2021-11-14
	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	4.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.5
	Call Number	UA @ admin @ c:irua:184384			Serial	7150
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	Author	Yang, S.; An, H.; Anastasiadou, D.; Xu, W.; Wu, L.; Wang, H.; de Ruiter, J.; Arnouts, S.; Figueiredo, M.C.; Bals, S.; Altantzis, T.; van der Stam, W.; Weckhuysen, B.M.
	Title	Waste-derived copper-lead electrocatalysts for CO₂ reduction			Type	A1 Journal article
	Year	2022	Publication	ChemCatChem	Abbreviated Journal	Chemcatchem
	Volume	14	Issue	18	Pages	e202200754-11
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	It remains a real challenge to control the selectivity of the electrocatalytic CO2 reduction (eCO(2)R) reaction to valuable chemicals and fuels. Most of the electrocatalysts are made of non-renewable metal resources, which hampers their large-scale implementation. Here, we report the preparation of bimetallic copper-lead (CuPb) electrocatalysts from industrial metallurgical waste. The metal ions were extracted from the metallurgical waste through simple chemical treatment with ammonium chloride, and CuxPby electrocatalysts with tunable compositions were fabricated through electrodeposition at varying cathodic potentials. X-ray spectroscopy techniques showed that the pristine electrocatalysts consist of Cu-0, Cu1+ and Pb2+ domains, and no evidence for alloy formation was found. We found a volcano-shape relationship between eCO(2)R selectivity toward two electron products, such as CO, and the elemental ratio of Cu and Pb. A maximum Faradaic efficiency towards CO was found for Cu9.00Pb1.00, which was four times higher than that of pure Cu, under the same electrocatalytic conditions. In situ Raman spectroscopy revealed that the optimal amount of Pb effectively improved the reducibility of the pristine Cu1+ and Pb2+ domains to metallic Cu and Pb, which boosted the selectivity towards CO by synergistic effects. This work provides a framework of thinking to design and tune the selectivity of bimetallic electrocatalysts for CO2 reduction through valorization of metallurgical waste.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000853941300001	Publication Date	2022-06-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1867-3880; 1867-3899	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.5	Times cited	7	Open Access	OpenAccess
	Notes	S.Y and B.M.W. acknowledge support from the EU Framework Programme for Research and Innovation Horizon 2020 (SOCRATES-721385; project website: http://etn-socrates.eu/). W.v.d.S., M.C.F. and B.M.W. acknowledge support from the Strategic UU-TU/e Alliance project 'Joint Centre for Chemergy Research'. S.B. acknowledges support from the European Research Council (ERC Consolidator Grant #815128 REALNANO). S.A. and T.A. acknowledge funding from the University of Antwerp Research fund (BOF). The Beijing Synchrotron Radiation Facility (1W1B, BSRF) is acknowledged for the beamtime. We are grateful to Annelies van der Bok and Bas Salzmann (Condensed Matter and Interfaces, Utrecht University, UU) for the support with the ICP-OES measurements. The authors thank dr. Robin Geitenbeek, Nikos Nikolopoulos, Ioannis Nikolopoulos, Jochem Wijten and Joris Janssens (Inorganic Chemistry and Catalysis, UU) for helpful discussions and technical support. The authors also thank Yuang Piao (Materials Chemistry and Catalysis, UU) for the help in the preparation of the figures of the article.			Approved	Most recent IF: 4.5
	Call Number	UA @ admin @ c:irua:190703			Serial	7226
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