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	Author	Abadeen, A.Z.U.; Omranian, S.R.; Abdellati, Y.; Ag, K.R.; Verbruggen, S.; Vuye, C.
	Title	Investigating the potential effects of limestone and bitumen substrates on photocatalytic NOx degradation			Type	P1 Proceeding
	Year	2024	Publication		Abbreviated Journal
	Volume	1	Issue		Pages	3-12 T2 - Proceedings of the 10th International Co
	Keywords	P1 Proceeding; Engineering sciences. Technology; Sustainable Pavements and Asphalt Research (SuPAR); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract	NOx emissions commonly emitted by vehicles, pose environmental and health challenges worldwide. Photocatalytic asphalt pavements, used in urban settings, are in close contact with these emissions. In this study, the contribution and role of asphalt mix components—stone and bitumen—were analyzed in the degradation process. The effectiveness of TiO2 coatings on limestone-bitumen composites of varying ratios (100%, 75%, 50%, 25%, and 0%) was assessed using X-ray diffraction analysis (XRD), Confocal Laser Scanning Microscopy (CLSM), Fourier-transform infrared spectroscopy (FTIR), and the modified ISO 22197-1:2016 standard for NO removal. XRD verified the presence of calcite in limestone. CLSM revealed surface modifications and coating morphology, FTIR verified successful TiO2 PF2 coating deposition and NOx degradation quantified the NOx degradation (%), NO degradation (%) and NO2 formation (%) during photocatalytic activity. It was evident that samples with a higher ratio of stone-to-bitumen exhibited an elevated NOx degradation, reaching up to 29.11% for NOx, 43.79% for NO, and 13.96% for NO2 formation. Conversely, samples with a lower stone-to-bitumen ratio recorded values as low as 8.93% for NOx degradation (%), 10.30% for NO degradation (%), and 0.95% for NO2 formation (%). These outcomes firmly establish the inhibitory effect of the bitumen substrate on NOx and NO degradation but a positive effect on NO2 formation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-3-031-63587-8	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:207349			Serial	9299
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	Author	Ahmadi Eshtehardi, H.
	Title	Combined computational-experimental study on plasma and plasma catalysis for N2 fixation			Type	Doctoral thesis
	Year	2024	Publication		Abbreviated Journal
	Volume		Issue		Pages	160 p.
	Keywords	Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Humanity feels the urge of shifting to a sustainable society more than at any other time in its history. Electrification of chemical industry plays a key role in this transition. The possibility of producing fertilizers from air using renewable electricity, and simultaneously, no greenhouse gas emission, resulted in an increasing interest toward plasma technology as a solution for electrification of a part of the chemical industry in the past few years. Additionally, the activation of nitrogen molecules by vibrational and electronic excitation reactions in plasma can lead to an energy-efficient process. Last but not least, the modularity (fast on/off characteristic) of plasma technology makes it capable of using intermittent renewable electricity on site for the production of fertilizers using air. All these advantages offered by plasma technology make it a potential solution for the on-site production of fertilizers in small and decentralized plants using air and renewable electricity, which leads to a considerable reduction in fertilizer production and transportation costs. However, industrialization of plasma-based NF suffers from several challenges, including challenges of plasma catalysis for the selective production of desired species, the high energy cost of plasma-based NF compared to current industrial processes, and the design and development of scaled up and energy-efficient plasma reactors for industrial purposes. In the framework of this thesis we have tried to add to the state-of-the-art (SOTA) in plasma-based NOx production and deal with its limitations using a combination of experimental and modelling work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-06-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:205246			Serial	9139
Permanent link to this record



	Author	Albrechts, M.; Tsonev, I.; Bogaerts, A.
	Title	Investigation of O atom kinetics in O₂plasma and its afterglow			Type	A1 Journal Article
	Year	2024	Publication	Plasma Sources Science and Technology	Abbreviated Journal	Plasma Sources Sci. Technol.
	Volume	33	Issue	4	Pages	045017
	Keywords	A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001209453500001	Publication Date	2024-04-01
	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
	Notes	This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491).			Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:205920			Serial	9125
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	Author	Albrechts, M.; Tsonev, I.; Bogaerts, A.
	Title	Can post-plasma CH₄injection improve plasma-based dry reforming of methane? A modeling study			Type	A1 Journal Article
	Year	2024	Publication	Green Chemistry	Abbreviated Journal	Green Chem.
	Volume	26	Issue	18	Pages	9712-9728
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Thermal plasma-driven dry reforming of methane (DRM) has gained increased attention in recent years due to its high conversion and energy conversion efficiency (ECE). Recent experimental work investigated the performance of a pure CO<sub>2</sub>plasma with post-plasma CH<sub>4</sub>injection. The rationale behind this strategy is that by utilizing a pure CO<sub>2</sub>plasma, all plasma energy can be used to dissociate CO<sub>2</sub>, while CH<sub>4</sub>reforming proceeds post-plasma in the reforming reactor with residual heat, potentially improving the energy efficiency compared to injecting both CO<sub>2</sub>and CH<sub>4</sub>into the plasma. To assess whether post-plasma CH<sub>4</sub>injection indeed improves the DRM performance, we developed a chemical kinetics model describing the post-plasma conversion process. We first validated our model by reproducing the experimental results of the pure CO<sub>2</sub>plasma with post-plasma CH<sub>4</sub>injection. Subsequently, we compared both strategies: injecting only CO<sub>2</sub>inside the plasma while injecting CH<sub>4</sub>post-plasma,<italic>vs.</italic>classical plasma-based DRM. Our modeling results indicate that below specific energy inputs (SEI) of 220 kJ mol<sup>−1</sup>, the total conversion slightly improves (<italic>ca.</italic>5%) with the first strategy. However, the ECE is slightly lower due to the low H<sub>2</sub>selectivity caused by substantial H<sub>2</sub>O formation. The highest conversion and ECE are obtained at SEI values of 240–280 kJ mol<sup>−1</sup>, where both strategies yield nearly identical results, indicating the limited potential of improving the performance of DRM by pure CO<sub>2</sub>plasma with post-plasma CH<sub>4</sub>injection. Nevertheless, the approach is still very valuable to allow higher CH<sub>4</sub>/CO<sub>2</sub>ratios without problems of coke formation within the plasma, and thus, to improve plasma stability and reach higher syngas ratios, which is more useful for further Fischer–Tropsch or methanol synthesis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262	ISBN		Additional Links
	Impact Factor	9.8	Times cited		Open Access
	Notes	HORIZON EUROPE Framework Programme, 101069491 ;			Approved	Most recent IF: 9.8; 2024 IF: 9.125
	Call Number	PLASMANT @ plasmant @			Serial	9265
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	Author	Alvarado-Alvarado, A.A.; Smets, W.; Irga, P.; Denys, S.
	Title	Engineering green wall botanical biofiltration to abate indoor volatile organic compounds : a review on mechanisms, phyllosphere bioaugmentation, and modeling			Type	A1 Journal article
	Year	2024	Publication	Journal of hazardous materials	Abbreviated Journal
	Volume	465	Issue		Pages	133491-16
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Indoor air pollution affects the global population, especially in developed countries where people spend around 90% of their time indoors. The recent pandemic exacerbated the exposure by relying on indoor spaces and a teleworking lifestyle. VOCs are a group of indoor air pollutants with harmful effects on human health at low concentrations. It is widespread that plants can remove indoor VOCs. To this day, research has combined principles of phytoremediation, biofiltration, and bioremediation into a holistic and sustainable technology called botanical biofiltration. Overall, it is sustained that its main advantage is the capacity to break down and biodegrade pollutants using low energy input. This differs from traditional systems that transfer VOCs to another phase. Furthermore, it offers additional benefits like decreased indoor air health costs, enhanced work productivity, and well-being. However, many disparities exist within the field regarding the role of plants, substrate, and phyllosphere bacteria. Yet their role has been theorized; its stability is poorly known for an engineering approach. Previous research has not addressed the bioaugmentation of the phyllosphere to increase the performance, which could boost the system. Moreover, most experiments have studied passive potted plant systems at a lab scale using small chambers, making it difficult to extrapolate findings into tangible parameters to engineer the technology. Active systems are believed to be more efficient yet require more maintenance and knowledge expertise; besides, the impact of the active flow on the long term is not fully understood. Besides, modeling the system has been oversimplified, limiting the understanding and optimization. This review sheds light on the field’s gains and gaps, like concepts, experiments, and modeling. We believe that embracing a multidisciplinary approach encompassing experiments, multiphysics modeling, microbial community analysis, and coworking with the indoor air sector will enable the optimization of the technology and facilitate its adoption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-01-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3894	ISBN		Additional Links	UA library record
	Impact Factor	13.6	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 13.6; 2024 IF: 6.065
	Call Number	UA @ admin @ c:irua:202311			Serial	9030
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	Author	Arenas Esteban, D.; Wang, D.; Kadu, A.; Olluyn, N.; Sánchez-Iglesias, A.; Gomez-Perez, A.; González-Casablanca, J.; Nicolopoulos, S.; Liz-Marzán, L.M.; Bals, S.
	Title	Quantitative 3D structural analysis of small colloidal assemblies under native conditions by liquid-cell fast electron tomography			Type	A1 Journal Article
	Year	2024	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	15	Issue	1	Pages	6399
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	Electron tomography has become a commonly used tool to investigate the three-dimensional (3D) structure of nanomaterials, including colloidal nanoparticle assemblies. However, electron microscopy is typically done under high-vacuum conditions, requiring sample preparation for assemblies obtained by wet colloid chemistry methods. This involves solvent evaporation and deposition on a solid support, which consistently alters the nanoparticle organization. Here, we suggest using electron tomography to study nanoparticle assemblies in their original colloidal liquid environment. To address the challenges related to electron tomography in liquid, we devise a method that combines fast data acquisition in a commercial liquid-cell with a dedicated alignment and reconstruction workflow. We present the advantages of this methodology in accurately characterizing two different systems. 3D reconstructions of assemblies comprising polystyrene-capped Au nanoparticles encapsulated in polymeric shells reveal less compact and more distorted configurations for experiments performed in a liquid medium compared to their dried counterparts. A similar expanded trend can be observed in quantitative analysis of the surface-to-surface distances of self-assembled Au nanorods in water rather than in a vacuum, which agrees with bulk measurements. This study, therefore, emphasizes the importance of developing high-resolution characterization tools that preserve the native environment of colloidal nanostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001281	Publication Date	2024-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	16.6	Times cited		Open Access
	Notes	S.B., D.A.E., D.W., N.O., and A.K. acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO and Horizon Europe MSCA-SE no. 101131111 – DELIGHT. D.W. acknowledges an Individual Fellowship funded by the Marie Skłodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). L.M.L.M. acknowledges financial support from Project PID2020-117779RB-I00, State Research Agency of Spain, Ministry of Science and Innovation.			Approved	Most recent IF: 16.6; 2024 IF: 12.124
	Call Number	EMAT @ emat @c:irua:207654			Serial	9272
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	Author	Arisnabarreta, N.; Hao, Y.; Jin, E.; Salame, A.; Muellen, K.; Robert, M.; Lazzaroni, R.; Van Aert, S.; Mali, K.S.; De Feyter, S.
	Title	Single-layered imine-linked porphyrin-based two-dimensional covalent organic frameworks targeting CO₂ reduction			Type	A1 Journal article
	Year	2024	Publication	Advanced energy materials	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The reduction of carbon dioxide (CO2) using porphyrin-containing 2D covalent organic frameworks (2D-COFs) catalysts is widely explored nowadays. While these framework materials are normally fabricated as powders followed by their uncontrolled surface heterogenization or directly grown as thin films (thickness >200 nm), very little is known about the performance of substrate-supported single-layered (approximate to 0.5 nm thickness) 2D-COFs films (s2D-COFs) due to its highly challenging synthesis and characterization protocols. In this work, a fast and straightforward fabrication method of porphyrin-containing s2D-COFs is demonstrated, which allows their extensive high-resolution visualization via scanning tunneling microscopy (STM) in liquid conditions with the support of STM simulations. The as-prepared single-layered film is then employed as a cathode for the electrochemical reduction of CO2. Fe porphyrin-containing s2D-COF@graphite used as a single-layered heterogeneous catalyst provided moderate-to-high carbon monoxide selectivity (82%) and partial CO current density (5.1 mA cm(-2)). This work establishes the value of using single-layered films as heterogene ous catalysts and demonstrates the possibility of achieving high performance in CO2 reduction even with extremely low catalyst loadings.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001177577200001	Publication Date	2024-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1614-6832; 1614-6840	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	27.8	Times cited		Open Access
	Notes	N.A. acknowledges a postdoctoral fellowship from the Research Foundation- Flanders (FWO) via grant 12ZS623N. S.D.F. acknowledges support from FWO (G0A4120N, G0H2122N, G0A5U24N), KU Leuven Internal Funds (grants C14/18/06, C14/19/079, C14/23/090), European Union under the Horizon Europe grant 101046231 (FantastiCOF), and M-ERA.NET via FWO (G0K9822N). S.D.F., K.M., Y.H., R.L., and S.V.A. were thankful to the FWO and FNRS for the financial support through the EOS program (grant 30489208, 40007495). Research in Mons was also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif- CÉCI, and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). E.J. appreciated the support from the Alexander von Humboldt Foundation, the Max Planck Society, the FLAG-ERA Grant OPERA by DFG 437130745, the National Natural Science Foundation of China (22288101), and the 111 Project (B17020). Partial financial support to M.R. from the Institut Universitaire de France (IUF) was warmly thanked.			Approved	Most recent IF: 27.8; 2024 IF: 16.721
	Call Number	UA @ admin @ c:irua:204856			Serial	9172
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	Author	Arts, I.; Saniz, R.; Baldinozzi, G.; Leinders, G.; Verwerft, M.; Lamoen, D.
	Title	Ab initio study of the adsorption of O, O2, H2O and H2O2 on UO2 surfaces using DFT+U and non-collinear magnetism			Type	A1 Journal Article
	Year	2024	Publication	Journal of Nuclear Materials	Abbreviated Journal	Journal of Nuclear Materials
	Volume	599	Issue		Pages	155249
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	In order to model correctly the corrosion of spent nuclear fuel under disposal conditions, it is important to understand its behavior in the presence of oxidants. To advance in this direction, we consider the oxidation of UO2. We investigate computationally the adsorption of various species on its three most stable surfaces: (111), (110), and (100), with emphasis on incorporating a full non-collinear PBE+U approach. Various species, namely O, O2, H2O and H2O2 are considered due to their relevance for the oxidation of UO2. The dissociation energy and an estimate for the dissociation barrier for O2 were obtained, using the preferred adsorption configurations of O and O2. The adsorption configurations for H2O in our study compare well with previous studies that used collinear approximations, both in terms of relative stability of configurations and bond lengths. Differences in adsorption energies were found, which may be important for reaction kinetics. Dissociative reactions in which the water molecule splits in hydrogen and hydroxyl occur only on one of the three surfaces. The hydrogen further reacts with a surface oxygen to also form a hydroxyl group. Not surprisingly, we find that H2O2 binds more strongly to the three surfaces than water (lower formation energy), and similar to H2O adsorption, dissociative reactions may occur. The dissociated hydrogen reacts with a surface oxygen to form a hydroxyl group and the hydroperoxyl molecule binds with a surface uranium. Our study, which includes a detailed study of electron transfer, magnetic structure and the preferred adsorption configurations, gives insight into the uranium oxidation states and the influence of surface geometry on adsorption. The findings contribute to a more comprehensive understanding of the early stages of UO2 oxidation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001262	Publication Date	2024-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3115	ISBN		Additional Links	UA library record; WoS full record; WoS full record
	Impact Factor	3.1	Times cited		Open Access
	Notes	Financial support for this research was provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD: Spent Fuel – Corrosion modeling). This work was performed using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie).			Approved	Most recent IF: 3.1; 2024 IF: 2.048
	Call Number	EMAT @ emat @c:irua:207055			Serial	9249
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	Author	Bacaksiz, C.; Fyta, M.
	Title	Phthalocyanine adsorbed on monolayer CrI₃ : tailoring their magnetic properties			Type	A1 Journal article
	Year	2024	Publication	ACS Omega	Abbreviated Journal
	Volume	9	Issue	32	Pages	34589-34596
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Metallo-phthalocyanines molecules, especially ironphthalocyanines (Fe-Pc), are often examined due to their rich chemical, magnetic, and optoelectronic features. Due to these, Fe-Pc molecules are promising for applications in gas sensors, field-effect transistors, organic LEDs, and data storage. Motivated by this potential, this study investigates Fe-Pc molecules adsorbed on a magnetic monolayer, CrI3. Using quantum-mechanical simulations, the aim of this work was to find pathways to selectively tune and engineer the magnetic and electronic properties of the molecules when they form hybrid complexes. The results quantitatively underline how adsorption alters the magnetic properties of the Fe-Pc molecules. Interestingly, the analysis points to changes in the molecular magnetic anisotropy when comparing the magnetic moment of the isolated molecule to that of the molecule/monolayer complex formed after adsorption. The presence of iodine vacancies was shown to enhance the magnetic interactions between the iron of the Fe-Pc molecule and the chromium of the monolayer. Our findings suggest ways to control oxygen capture-release properties through material choice and defect creation. Insights into the stability and charge density depletion on the molecule provide critical information for selective tuning of the magnetic properties and engineering of the functionalities of these molecule/material complexes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001280	Publication Date	2024-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-1343	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.1; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:207512			Serial	9310
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	Author	Bampouli, A.; Goris, Q.; Hussain, M.N.; Louisnard, O.; Stefanidis, G.D.; Van Gerven, T.
	Title	Importance of design and operating parameters in a sonication system for viscous solutions : effects of input power, horn tip diameter and reactor capacity			Type	A1 Journal article
	Year	2024	Publication	Chemical engineering and processing	Abbreviated Journal
	Volume	198	Issue		Pages	109715-12
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	This study investigates the distribution of ultrasound (US) energy in a batch system for solutions with viscosity ranging from 1 to approximately 3000 mPas. Sonication was performed using horn type configurations operating at 20-30 kHz and rated power capacity of 50 or 200 W. Two different tip diameters (3 or 7 mm) and two insertion depths (35 or 25 mm) within vessels of different sizes ( approximate to 60 or 130 ml) were utilized. Additionally, a special conical tip design was employed. For each experimental setup, the calorimetric efficiency was estimated, the cavitationally active regions were visualized using the sonochemiluminescence (SCL) method and bubble cluster formation inside the vessel was macroscopically observed using a high speed camera (HSC). In the viscosity range tested, the calorimetry results showed that the efficiency and continuous operation of the device depend on both the rated power and the horn tip diameter. The ratio between electrical and calorimetric power input remained consistently around 40 to 50% across the different configurations for water, but for the 123.2 mPas solution exhibited significant variation ranging from 40 to 85%. Moreover, the power density in the smaller reactor was found to be nearly double compared to the larger one. The SCL analysis showed multiple cavitationally active zones in all setups, and the zones intensity decreased considerably with increase of the solutions viscosity. The results for the cone tip were not conclusive, but can be used as the basis for further investigation. The current research highlights the importance of thoroughly understanding the impact of each design parameter, and of establishing characterization methodologies to assist in the future development of scaled-up, commercial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001218630800001	Publication Date	2024-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0255-2701	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.3; 2024 IF: 2.234
	Call Number	UA @ admin @ c:irua:206003			Serial	9154
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	Author	Baral, P.; Kashiwar, A.; Coulombier, M.; Delannay, L.; Hoummada, K.; Raskin, J.P.; Idrissi, H.; Pardoen, T.
	Title	Grain boundary-mediated plasticity in aluminum films unraveled by a statistical approach combining nano-DIC and ACOM-TEM			Type	A1 Journal article
	Year	2024	Publication	Acta materialia	Abbreviated Journal
	Volume	276	Issue		Pages	120081-14
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Nanomechanical on-chip testing is combined with nanoscale in situ digital image correlation and automated crystal orientation mapping in TEM to deliver novel statistically representative quantitative data about the deformation mechanisms in nanocrystalline aluminum films. The films are very ductile, with a rare stable multiple necking process with local strains reaching up to 0.45 and macroscopic elongation up to 0.17. The strain fields with resolution below 100 nm are related to the underlying microstructure and crystallographic orientation maps. This reveals nanoscopic shear bands forming preferentially along GB with high misorientations, tilted at +/− 45° with respect to loading direction. The analysis of these data prove that the strong strain delocalization process is promoted by GB migration and grain rotation, leading to large strain rate sensitivity. The distribution of misorientation angles between grains evolve during deformation. The GBs with misorientation between 20° and 40°, which are the GBs with highest energy, involve the largest strains.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001258	Publication Date	2024-06-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6454	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	9.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 9.4; 2024 IF: 5.301
	Call Number	UA @ admin @ c:irua:206419			Serial	9294
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	Author	Barich, H.; Voet, O.; Sleegers, N.; Schram, J.; Montiel, F.N.; Beltran, V.; Nuyts, G.; De Wael, K.
	Title	Selecting optimal carbon inks for fabricating high-performance screen-printed electrodes for diverse electroanalytical applications			Type	A1 Journal article
	Year	2024	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
	Volume	971	Issue		Pages	118585-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract	Carbon-based screen-printed electrodes (SPEs) are extensively employed in electrochemistry due to their reproducibility, low-cost production, disposability and versatility. It is commonly accepted that batch to batch variations may occur due to variations in the ink formulation or the use of a different ink to print the electrodes. In this paper, three different commercial carbon-based inks (DuPont, Loctite and SunChemical) were used to manufacture SPEs, referred to respectively as Dup-SPE, Loc-SPE and Sun-SPE, using a semi-automated screen-printing technology. This study focuses on evaluating the quality, characteristics and electrochemical performance of the fabricated SPEs. Furthermore, the study aimed to investigate potential correlations between the ink composition and the nature of different target molecules, as well as their electroanalytical responses. Specifically, phenolic compounds and cocaine cutting agents are tested in alkaline conditions, while benzodiazepines and cephalosporine antibiotics are investigated in acidic media using square wave voltammetry (SWV). This aims to extract insights for the proper selection of inks and SPEs in both conditions. Additionally, a scan rate study of cephalosporine antibiotics using linear sweep voltammetry (LSV) is performed confirming the ion-exchange polymer layer on the electrode surface of Loc-SPE, which impact surface and electrochemical properties, leading to drawbacks in alkaline SWV sensing, but strategic benefits in reductive sensing resulting in an enhanced selective detection of specific targets. The insights on ink-specific influences on the surface and electrochemical properties of the SPEs obtained, may be useful for facilitating the electrode selection in diverse electrochemical applications, emphasizing the critical role of ink composition in achieving desired sensing capabilities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-08-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1572-6657; 1873-2569	ISBN		Additional Links	UA library record
	Impact Factor	4.5	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.5; 2024 IF: 3.012
	Call Number	UA @ admin @ c:irua:207447			Serial	9314
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	Author	Biscop, E.; Baroen, J.; De Backer, J.; Vanden Berghe, W.; Smits, E.; Bogaerts, A.; Lin, A.
	Title	Characterization of regulated cancer cell death pathways induced by the different modalities of non-thermal plasma treatment			Type	A1 Journal Article
	Year	2024	Publication	Cell Death Discovery	Abbreviated Journal	Cell Death Discov.
	Volume	10	Issue	1	Pages	416
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Non-thermal plasma (NTP) has shown promising anti-cancer effects, but there is still limited knowledge about the underlying cell death mechanisms induced by NTP and inherent differences between NTP treatment modalities. This study aimed to investigate four major regulated cell death (RCD) pathways, namely apoptosis, pyroptosis, necroptosis, and ferroptosis, in melanoma cancer cells following NTP treatment, and to provide an overview of molecular mechanistic differences between direct and indirect NTP treatment modalities. To discriminate which cell death pathways were triggered after treatment, specific inhibitors of apoptosis, pyroptosis, necroptosis, and ferroptosis were evaluated. RCD-specific molecular pathways were further investigated to validate the findings with inhibitors. Both direct and indirect NTP treatment increased caspase 3/7 and annexin V expression, indicative of apoptosis, as well as lipid peroxidation, characteristic of ferroptosis. Pyroptosis, on the other hand, was only induced by direct NTP treatment, evidenced by increased caspase 1 activity, whereas necroptosis was stimulated in a cell line-dependent manner. These findings highlight the molecular differences and implications of direct and indirect NTP treatment for cancer therapy. Altogether, activation of multiple cell death pathways offers advantages in minimizing treatment resistance and enhancing therapeutic efficacy, particularly in a combination setting. Understanding the mechanisms underlying NTP-induced RCD will enable the development of strategic combination therapies targeting multiple pathways to achieve cancer lethality.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2058-7716	ISBN		Additional Links
	Impact Factor		Times cited		Open Access
	Notes	This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (AL), G044420N (AL and AB), and G033020N (AB). We would also like to acknowledge the help of Iuliia Efimova and Prof. Dmitri Krysko (Cell Death Investigation and Therapy Laboratory, Ghent University), where discussions and optimization for these experiments started, but unfortunately and abruptly halted due to the COVID pandemic. Still we appreciate their valuable discussions. Figure 6 was made in BioRender. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER).			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @			Serial	9329
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	Author	Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S.
	Title	Coupling the COST reference plasma jet to a microfluidic device: a computational study			Type	A1 Journal article
	Year	2024	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci. Technol.
	Volume	33	Issue	1	Pages	015001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001136607100001	Publication Date	2024-01-01
	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	Not_Open_Access
	Notes	Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute;			Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:202783			Serial	8990
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	Author	Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N.
	Title	Competition of disorder and electron-phonon coupling in 2H-TaSe_2-xS_x (0≤x≤2) as evidenced by Raman spectroscopy			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	2	Pages	024004-24008
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001171649400004	Publication Date	2024-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:204404			Serial	9141
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	Author	Borah, R.; Raj A.G., K.; Verbruggen, S.W.
	Title	Flow-by membraneless electrolyzer designs : a macroporous flow dividing mesh enhances maximum allowable electrode length			Type	A1 Journal article
	Year	2024	Publication	Fuel	Abbreviated Journal
	Volume	377	Issue		Pages	132779-15
	Keywords	A1 Journal article; Engineering sciences. Technology; Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract	The membraneless electrolyzer design promises a low-cost and robust electrolyzer technology, eliminating the disadvantages associated with the membranes/diaphragms in conventional electrolyzers. Flow-by membraneless electrolyzers exploit the Segré–Silberberg effect, where the electrolyte flow between parallel face-to-face cathode and anode forbids the evolving hydrogen and oxygen bubbles to cross over to the other side, while still allowing ionic currents between the electrodes to pass. The removal of the membrane from traditional electrolyzers, and instead exploiting the electrolyte flow itself to function as a gas separator also imposes certain requirements, namely: 1) upward laminar flow and, 2) vertically aligned electrodes. Given the upper limit of the laminar flow regime (Reynolds number, Re ∼ 1800), the admissible length of both vertically aligned electrodes is constrained by the production volume of H2 and O2 at both electrodes. Beyond a certain production rate the evolving gas plume increases in thickness until it reaches the central line dividing the channel between the electrodes. From that point onwards, flow mediated separation of both gases becomes practically impossible. In this work the design constraints of membraneless electrolyzers are investigated by combined multiphysics modeling and mass-balance analysis. Next, a macroporous flow dividing mesh is introduced in the design that allows seamless ionic flow between the electrodes while facilitating a higher electrolyte velocity in the laminar regime. This in turn enables to increase the maximum electrode length (or height) by >50 %. The model based analysis provides important guidelines for further development of membraneless electrolyzers, significantly reducing future experimental optimization efforts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0016-2361	ISBN		Additional Links	UA library record
	Impact Factor	7.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 7.4; 2024 IF: 4.601
	Call Number	UA @ admin @ c:irua:207729			Serial	9291
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	Author	Borms, L.; Multani, M.; Bachus, K.; Dams, Y.; Brusselaers, J.; Van Passel, S.
	Title	Using natural language processing to monitor circular activities and employment			Type	A1 Journal article
	Year	2024	Publication	Sustainable Production and Consumption	Abbreviated Journal
	Volume	46	Issue		Pages	42-53
	Keywords	A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Herman Deleeck Centre for Social Policy
	Abstract	In Europe, NACE codes are used for the official classification of sectors, however, the circular economy is not sufficiently captured in this classification. Therefore, this paper improves previous attempts for defining circular activities and jobs by web scraping techniques applied to each company in Belgium. We analyze their first, second, and third official NACE codes and compare these to the NACE codes they should have been allocated to according to the web scraping data. Subsequently, we calculate circularity scores for every sector to construct an indicator for the number of circular companies and jobs. The results show that the number of circular companies is lower than the baseline from official statistics when we only consider the companies' first and main NACE code. The estimates are higher than the baseline when we also take the second and third NACE codes into account and the estimated number of circular jobs is far higher than the baseline. This research upgrades previous classifications of circular sectors and demonstrates how web scraping and novel data might improve our understanding and capacity to build data. Based on the results in this paper, we recommend a uniform data collection such as reporting standards, and an inclusion of all circular strategies in sectoral classifications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001198897900001	Publication Date	2024-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2352-5509	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	12.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 12.1; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:204552			Serial	9241
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	Author	Brasili, S.; Gielis, J.
	Title	Legacy and innovation across symmetry's dimensions			Type	L1 Letter to the editor
	Year	2024	Publication	Symmetry : culture and science	Abbreviated Journal
	Volume	35	Issue	1	Pages	005-006
	Keywords	L1 Letter to the editor; Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001248266900001	Publication Date	2024-07-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0865-4824	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:206498			Serial	9301
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	Author	Brognara, A.; Kashiwar, A.; Jung, C.; Zhang, X.; Ahmadian, A.; Gauquelin, N.; Verbeeck, J.; Djemia, P.; Faurie, D.; Dehm, G.; Idrissi, H.; Best, J.P.; Ghidelli, M.
	Title	Tailoring mechanical properties and shear band propagation in ZrCu metallic glass nanolaminates through chemical heterogeneities and interface density			Type	A1 Journal article
	Year	2024	Publication	Small Structures	Abbreviated Journal
	Volume		Issue		Pages	2400011-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The design of high‐performance structural thin films consistently seeks to achieve a delicate equilibrium by balancing outstanding mechanical properties like yield strength, ductility, and substrate adhesion, which are often mutually exclusive. Metallic glasses (MGs) with their amorphous structure have superior strength, but usually poor ductility with catastrophic failure induced by shear bands (SBs) formation. Herein, we introduce an innovative approach by synthesizing MGs characterized by large and tunable mechanical properties, pioneering a nanoengineering design based on the control of nanoscale chemical/structural heterogeneities. This is realized through a simplified model Zr 24 Cu 76 /Zr 61 Cu 39 , fully amorphous nanocomposite with controlled nanoscale periodicity ( Λ , from 400 down to 5 nm), local chemistry, and glass–glass interfaces, while focusing in‐depth on the SB nucleation/propagation processes. The nanolaminates enable a fine control of the mechanical properties, and an onset of crack formation/percolation (>1.9 and 3.3%, respectively) far above the monolithic counterparts. Moreover, we show that SB propagation induces large chemical intermixing, enabling a brittle‐to‐ductile transition when Λ ≤ 50 nm, reaching remarkably large plastic deformation of 16% in compression and yield strength ≈2 GPa. Overall, the nanoengineered control of local heterogeneities leads to ultimate and tunable mechanical properties opening up a new approach for strong and ductile materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001226546100001	Publication Date	2024-05-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2688-4062	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:205798			Serial	9176
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	Author	Broos, W.; Wittner, N.; Dries, J.; Vlaeminck, S.E.; Gunde-Cimerman, N.; Cornet, I.
	Title	Rhodotorula kratochvilovae outperforms Cutaneotrichosporon oleaginosum in the valorisation of lignocellulosic wastewater to microbial oil			Type	A1 Journal article
	Year	2024	Publication	Process biochemistry (1991)	Abbreviated Journal
	Volume	137	Issue		Pages	229-238
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	Rhodotorula kratochvilovae has shown to be a promising species for microbial oil production from lignin-derived compounds. Yet, information on R. kratochvilovae’s detoxification and microbial oil production is scarce. This study investigated the growth and microbial oil production on the phenolic-containing effluent from poplar steam explosion and its detoxification with five R. kratochvilovae strains (EXF11626, EXF9590, EXF7516, EXF3697, EXF3471) and compared them with Cutaneotrichosporon oleaginosum. The R. kratochvilovae strains reached a maximum growth rate up to four times higher than C. oleaginosum. Furthermore, all R. kratochvilovae strains generally degraded phenolics more rapidly and to a larger extent than C. oleaginosum. However, the diluted substrate limited the lipid production by all strains as the maximum lipid content and titre were 10.5% CDW and 0.40 g/L, respectively. Therefore, future work should focus on increasing lipid production by using advanced fermentation strategies and stimulating the enzyme excretion by the yeasts for complex substrate breakdown.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-5113	ISBN		Additional Links	UA library record
	Impact Factor	4.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.4; 2024 IF: 2.497
	Call Number	UA @ admin @ c:irua:202365			Serial	9087
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	Author	Cadorim, L.R.; Sardella, E.; Milošević, M.V.
	Title	Vortical versus skyrmionic states in the topological phase of a twisted bilayer with d-wave superconducting pairing			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	110	Issue	6	Pages	064508-64511
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It was recently shown that a chiral topological phase emerges from the coupling of two twisted monolayers of superconducting Bi2Sr2CaCu2O8+delta for 2 Sr 2 CaCu 2 O 8 +delta for certain twist angles. In this work, we reveal the behavior of such twisted superconducting bilayers with d x 2 – y 2 pairing symmetry in the presence of an applied magnetic field. Specifically, we show that the emergent vortex matter can serve as a smoking gun for the detection of topological superconductivity in such bilayers. Moreover, we report two distinct skyrmionic states that characterize the chiral topological phase and provide a full account of their experimental signatures and their evolution with the twist angle.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001290	Publication Date	2024-08-12
	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
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:208602			Serial	9327
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	Author	Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X.
	Title	Machine learning-driven optimization of plasma-catalytic dry reforming of methane			Type	A1 Journal Article
	Year	2024	Publication	Journal of Energy Chemistry	Abbreviated Journal	Journal of Energy Chemistry
	Volume	96	Issue		Pages	153-163
	Keywords	A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-4956	ISBN		Additional Links
	Impact Factor	13.1	Times cited		Open Access
	Notes	This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393.			Approved	Most recent IF: 13.1; 2024 IF: 2.594
	Call Number	PLASMANT @ plasmant @			Serial	9124
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	Author	Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N.
	Title	Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO₂Hydrogenation			Type	A1 Journal Article
	Year	2024	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
	Volume	128	Issue	21	Pages	8611-8620
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links
	Impact Factor	3.7	Times cited		Open Access
	Notes	H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ;			Approved	Most recent IF: 3.7; 2024 IF: 4.536
	Call Number	PLASMANT @ plasmant @			Serial	9248
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	Author	Cavallo, M.; Dosa, M.; Nakazato, R.; Porcaro, N.G.; Signorile, M.; Quintelier, M.; Hadermann, J.; Bordiga, S.; Rosero-Navarro, N.C.; Tadanaga, K.; Crocellà, V.; Bonino, F.
	Title	Insight on Zn-Al LDH as electrocatalyst for CO2 reduction reaction: An in-situ ATR-IR study			Type	A1 Journal Article
	Year	2024	Publication	Journal of CO2 Utilization	Abbreviated Journal	Journal of CO2 Utilization
	Volume	83	Issue		Pages	102804
	Keywords	A1 Journal Article; In-situ ATR-IR spectroscopy; Layered Double Hydroxide; CO2 reduction reaction; Electrocatalysis; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	Electrochemical reduction of CO2 (CO2RR) is expected to play a key role among the various strategies being explored to limit global warming. In this scenario, Layered Double Hydroxides (LDHs) are emerging as a promising class of electrocatalysts to replace the most used noble metals. In this work three Zn-Al LDH with different Zn2+/Al3+ ratio were synthesized and characterized by means of XRD, STEM-EDX and HR-TEM. Their suitability for CO2RR to CO was assessed by means of a custom-made three-compartment cell, showing an increase in CO selectivity by decreasing the Zn2+/Al3+ ratio. The CO2 interaction with the samples was firstly characterized by means of volumetric adsorption measurements, exhibiting an increase in capture capacity by decreasing the Zn2+/Al3+ ratio. The evolution of the samples in interaction with a CO2-saturated liquid flow was then deeply investigated by means of in-situ ATR-IR spectroscopy. The samples displayed a different evolution in the vibrational region of the carbonate-like species (1800–1200 cm???? 1). To better discriminate the different carbonate cyclohexane was also employed. A definitive assignment of the main IR bands of the carbonate was carried out by studying the spectral behavior of the different bands observed in the ATR-IR experiments and by comparing these results with the existing literature. Interestingly, Zn-Al 1:2 LDH, the most efficient electrocatalyst for CO2RR, is also the sole sample exhibiting a higher monodentate to total bidentate carbonates ratio, suggesting that the existence of a higher content of low coordination oxygen anions with stronger basic character can influence the final catalytic activity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001264	Publication Date	2024-05-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS full record
	Impact Factor	7.7	Times cited		Open Access
	Notes	This work was supported by 4AirCRAFT project under the strategic international cooperation between Europe and Japan. 4AirCRAFT has received funding from the European Union’s Horizon 2020 research and innovation programme (No 101022633) and Japan Science and Technology Agency (JST) (No JPMJSC2102). We acknowledge the Hercules fund ’Direct electron detector for soft matter TEM’ from Flemish Government for the purchase of the K2 DED. MC, MD, NGP, MS, SB, VC and FB acknowledge support from the Project CH4.0 under the MUR program “Dipartimenti di Eccellenza 2023–2027” (CUP: D13C22003520001)			Approved	Most recent IF: 7.7; 2024 IF: 4.292
	Call Number	EMAT @ emat @c:irua:207069			Serial	9259
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	Author	Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T.
	Title	Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning			Type	A1 Journal article
	Year	2024	Publication	Plasma processes and polymers	Abbreviated Journal
	Volume		Issue		Pages	1-26
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001202061200001	Publication Date	2024-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.5	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.5; 2024 IF: 2.846
	Call Number	UA @ admin @ c:irua:205512			Serial	9181
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	Author	Chakraborty, J.; Chatterjee, A.; Molkens, K.; Nath, I.; Arenas Esteban, D.; Bourda, L.; Watson, G.; Liu, C.; Van Thourhout, D.; Bals, S.; Geiregat, P.; Van der Voort, P.
	Title	Decoding Excimer Formation in Covalent–Organic Frameworks Induced by Morphology and Ring Torsion			Type	A1 Journal article
	Year	2024	Publication	Advanced materials	Abbreviated Journal	Advanced Materials
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	A thorough and quantitative understanding of the fate of excitons in covalent–organic frameworks (COFs) after photoexcitation is essential for their augmented optoelectronic and photocatalytic applications via precise structure tuning. The synthesis of a library of COFs having identical chemical backbone with impeded conjugation, but varied morphology and surface topography to study the effect of these physical properties on the photophysics of the materials is herein reported. The variation of crystallite size and surface topography substantified different aggregation pattern in the COFs, which leads to disparities in their photoexcitation and relaxation properties. Depending on aggregation, an inverse correlation between bulk luminescence decay time and exciton binding energy of the materials is perceived. Further transient absorption spectroscopic analysis confirms the presence of highly localized, immobile, Frenkel excitons (of diameter 0.3–0.5 nm) via an absence of annihilation at high density, most likely induced by structural torsion of the COF skeletons, which in turn preferentially relaxes via long‐lived (nanosecond to microsecond) excimer formation (in femtosecond scale) over direct emission. These insights underpin the importance of structural and topological design of COFs for their targeted use in photocatalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001206226700001	Publication Date	2024-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	29.4	Times cited		Open Access
	Notes	PVDV, JC, AC, and IN acknowledge the FWO-Vlaanderen for research grant G020521N and the research board of UGent (BOF) through a Concerted Research Action (GOA010-17). JC acknowledges UGent for BOF postdoctoral grant (2022.0032.01). AC acknowledges FWO- Vlaanderen for postdoctoral grant (12T7521N). KM, DVT and PG acknowledges FWO- Vlaanderen for research grant G0B2921N. SB and DAE acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO. CHL acknowledges China Scholarship Council doctoral grant (201908110280). PVDV acknowledges Hercules Project AUGE/17/07 for the UV VIS DRS spectrometer and UGent BASBOF BOF20/BAS/015 for the powder X-Ray Diffractometer. PG thanks UGent for support of the Core Facility NOLIMITS.			Approved	Most recent IF: 29.4; 2024 IF: 19.791
	Call Number	EMAT @ emat @c:irua:205967			Serial	9118
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	Author	Chakraborty, J.; Chatterjee, A.; Molkens, K.; Nath, I.; Arenas Esteban, D.; Bourda, L.; Watson, G.; Liu, C.; Van Thourhout, D.; Bals, S.; Geiregat, P.; Van der Voort, P.
	Title	Decoding Excimer Formation in Covalent–Organic Frameworks Induced by Morphology and Ring Torsion			Type	A1 Journal article
	Year	2024	Publication	Advanced materials	Abbreviated Journal	Advanced Materials
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	A thorough and quantitative understanding of the fate of excitons in covalent–organic frameworks (COFs) after photoexcitation is essential for their augmented optoelectronic and photocatalytic applications via precise structure tuning. The synthesis of a library of COFs having identical chemical backbone with impeded conjugation, but varied morphology and surface topography to study the effect of these physical properties on the photophysics of the materials is herein reported. The variation of crystallite size and surface topography substantified different aggregation pattern in the COFs, which leads to disparities in their photoexcitation and relaxation properties. Depending on aggregation, an inverse correlation between bulk luminescence decay time and exciton binding energy of the materials is perceived. Further transient absorption spectroscopic analysis confirms the presence of highly localized, immobile, Frenkel excitons (of diameter 0.3–0.5 nm) via an absence of annihilation at high density, most likely induced by structural torsion of the COF skeletons, which in turn preferentially relaxes via long‐lived (nanosecond to microsecond) excimer formation (in femtosecond scale) over direct emission. These insights underpin the importance of structural and topological design of COFs for their targeted use in photocatalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001206226700001	Publication Date	2024-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	29.4	Times cited		Open Access
	Notes	PVDV, JC, AC, and IN acknowledge the FWO-Vlaanderen for research grant G020521N and the research board of UGent (BOF) through a Concerted Research Action (GOA010-17). JC acknowledges UGent for BOF postdoctoral grant (2022.0032.01). AC acknowledges FWOVlaanderen for postdoctoral grant (12T7521N). KM, DVT and PG acknowledges FWOVlaanderen for research grant G0B2921N. SB and DAE acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO. CHL acknowledges China Scholarship Council doctoral grant (201908110280). PVDV acknowledges Hercules Project AUGE/17/07 for the UV VIS DRS spectrometer and UGent BASBOF BOF20/BAS/015 for the powder X-Ray Diffractometer. PG thanks UGent for support of the Core Facility NOLIMITS.			Approved	Most recent IF: 29.4; 2024 IF: 19.791
	Call Number	EMAT @ emat @c:irua:205967			Serial	9130
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	Author	Chen, X.; Dong, X.; Zhang, C.; Zhu, M.; Ahmed, E.; Krishnamurthy, G.; Rouzbahani, R.; Pobedinskas, P.; Gauquelin, N.; Jannis, D.; Kaur, K.; Hafez, A.M.E.; Thiel, F.; Bornemann, R.; Engelhard, C.; Schoenherr, H.; Verbeeck, J.; Haenen, K.; Jiang, X.; Yang, N.
	Title	Interlayer affected diamond electrochemistry			Type	A1 Journal article
	Year	2024	Publication	Small methods	Abbreviated Journal
	Volume		Issue		Pages	2301774
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Diamond electrochemistry is primarily influenced by quantities of sp3-carbon, surface terminations, and crystalline structure. In this work, a new dimension is introduced by investigating the effect of using substrate-interlayers for diamond growth. Boron and nitrogen co-doped nanocrystalline diamond (BNDD) films are grown on Si substrate without and with Ti and Ta as interlayers, named BNDD/Si, BNDD/Ti/Si, and BNDD/Ta/Ti/Si, respectively. After detailed characterization using microscopies, spectroscopies, electrochemical techniques, and density functional theory simulations, the relationship of composition, interfacial structure, charge transport, and electrochemical properties of the interface between diamond and metal is investigated. The BNDD/Ta/Ti/Si electrodes exhibit faster electron transfer processes than the other two diamond electrodes. The interlayer thus determines the intrinsic activity and reaction kinetics. The reduction in their barrier widths can be attributed to the formation of TaC, which facilitates carrier tunneling, and simultaneously increases the concentration of electrically active defects. As a case study, the BNDD/Ta/Ti/Si electrode is further employed to assemble a redox-electrolyte-based supercapacitor device with enhanced performance. In summary, the study not only sheds light on the intricate relationship between interlayer composition, charge transfer, and electrochemical performance but also demonstrates the potential of tailored interlayer design to unlock new capabilities in diamond-based electrochemical devices. Diamond electrochemistry is revealed to be affected by the interlayers between boron/nitrogen co-doped nanocrystalline diamond (BNDD) film and a Si substrate. A BNDD/Ta/Ti/Si electrode exhibits faster electron transfer processes and smaller electron transfer resistance of redox probes for [Fe(CN)6]3-/4- and [Ru(NH3)6]3+/2+ than the other electrodes, because the interlayer thus determines the intrinsic activity and reaction kinetics of diamond films. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001247280600001	Publication Date	2024-06-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2366-9608	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	12.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 12.4; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:206567			Serial	9298
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	Author	Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M.
	Title	Key electronic parameters of 2H-stacking bilayer MoS₂ on sapphire substrate determined by terahertz magneto-optical measurement in Faraday geometry			Type	A1 Journal article
	Year	2024	Publication	Frontiers of physics	Abbreviated Journal
	Volume	19	Issue	6	Pages	63204-63209
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Bilayer (BL) transition metal dichalcogenides (TMDs) are important materials in valleytronics and twistronics. Here we study terahertz (THz) magneto-optical (MO) properties of n-type 2H-stacking BL molybdenum sulfide (MoS2) on sapphire substrate grown by chemical vapor deposition. The AFM, Raman spectroscopy and photoluminescence are used for characterization of the samples. Applying THz time-domain spectroscopy (TDS), in combination with polarization test and the presence of magnetic field in Faraday geometry, THz MO transmissions through the sample are measured from 0 to 8 T at 80 K. The complex right- and left-handed circular MO conductivities for 2H-stacking BL MoS2 are obtained. Through fitting the experimental results with theoretical formula of MO conductivities for an electron gas, generalized by us previously through the inclusion of photon-induced electronic backscattering effect, we are able to determine magneto-optically the key electronic parameters of BL MoS2, such as the electron density n(e), the electronic relaxation time tau, the electronic localization factor c and, particularly, the effective electron mass m* around Q-point in between the K- and Gamma-point in the electronic band structure. The dependence of these parameters upon magnetic field is examined and analyzed. This is a pioneering experimental work to measure m* around the Q-point in 2H-stacking BL MoS2 and the experimental value is very close to that obtained theoretically. We find that n(e)/tau/ divided by c divided by /m* in 2H-stacking BL MoS2 decreases/increases/decreases/increases with increasing magnetic field. The results obtained from this study can be benefit to us in gaining an in-depth understanding of the electronic and optoelectronic properties of BL TMD systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001271	Publication Date	2024-07-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0462; 2095-0470	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	7.5	Times cited		Open Access
	Notes				Approved	Most recent IF: 7.5; 2024 IF: 2.579
	Call Number	UA @ admin @ c:irua:207600			Serial	9300
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	Author	Chinnabathini, V.C.
	Title	Gas phase bimetallic nanoclusters-modified TiO2 supports as efficient photo(electro)catalysts for self-cleaning surfaces and water splitting			Type	Doctoral thesis
	Year	2024	Publication		Abbreviated Journal
	Volume		Issue		Pages	xviii, 149 p.
	Keywords	Doctoral thesis; Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract	In the context of global challenges such as climate change and environmental pollution, photocatalysis evolved as one of the promising strategies for sustainable energy conversion and pollutant degradation. In this thesis, photocatalysis using gas phase deposited bimetallic nanoclusters (BNCs) on TiO2 supports is studied in the context of self-cleaning surfaces and photoelectrochemical (PEC) water splitting applications. Thanks to their plasmonic properties, BNCs made of coinage metals can serve as efficient cocatalysts for the degradation of organic pollutants and surface contaminants under light irradiation. They also hold great promise for PEC water splitting, a promising pathway for renewable hydrogen production, which can be used in hydrogen fuel cells or for the environmentally friendly production of fuels in, for example, CO2 hydrogenation processes. The small size and high surface-to-volume ratio of plasmonic BNCs play pivotal roles in influencing the efficiency and selectivity of photocatalytic processes. BNCs have unique optical, physical, chemical, and structural properties distinctly different from their bulk and monometallic counterparts. These properties can be fine-tuned at the single particle level by their size, composition, and atomic arrangement, but also by interaction with other particles through the coverage and through interaction with the support. To design better photocatalysts it is crucial to carefully understand the BNCs’ characteristic properties, especially at the atomic level where synergies between different elements are sought. To achieve this objective, BNCs with well-defined sizes and compositions are deposited on TiO2 supports and we studied their structural properties and their influence on the photocatalytic activity. The general procedure followed in this thesis is the production and deposition of BNCs on TiO2 by the cluster beam deposition (CBD) technique, followed by structural and optical characterization to understand their tailored properties, and photocatalytic testing either for photodecomposition of organic molecules or PEC water splitting. In a first study, AuxAg1-x (x = 1, 0.9, 0.7, 0.5, 0.3, and 0) alloy BNCs with different compositions are synthesized in the gas phase and deposited from a molecular beam on TiO2 P25 supports. The photocatalytic self-cleaning activity of as-prepared samples is tested under UV and visible light towards stearic acid (SA) degradation. SA is a widely accepted model contaminant, which represents the group of organic fouling compounds that typically contaminates glass surfaces. A composition-dependent activity is observed with the Au0.3Ag0.7 nanocluster modified TiO2 exhibiting the highest photoactivity. Scanning transmission electron microscopy (STEM) measurements reveal that, for a mass loading corresponding to an equivalent of 4 atomic monolayers (MLs), the BNCs are uniformly distributed over the surface. The clusters have an average size of 3.5 ± 0.5 nm and are crystalline in nature. The atomic structure is characterized by X-ray absorption fine structure (XAFS) spectroscopy and their electronic structure by X-ray photoelectron spectroscopy (XPS). These measurements demonstrate a charge redistribution between the Ag and Au atoms when alloyed at the nanoscale. The effect of this charge redistribution is likely the stabilization of Ag against oxidation and directly affects the catalytic properties of the clusters. It is suggested that the highest photoactivity of 4 ML loaded Au0.3Ag0.7 under solar light results from a combination of four main possible contributing factors: (i) injection in TiO2 of excited carriers that are generated by the localized surface plasmon resonance (LSPR) effect of the BNCs in the visible light wavelength range which overlaps with the sun’s irradiance spectrum. (ii) a strong near-field enhancement that increases the photoabsorption by the TiO2 for photons that have enough energy to overcome the high bandgap, (iii) the optimized total metal loading of 4 ML leaves enough of the TiO2 surface accessible for light absorption, and finally (iv) an effective charge distribution between Au and Ag. This study demonstrates that CBD is an efficient approach for fabricating well-defined, tunable AuAg plasmon-based photocatalysts for self-cleaning applications, outperforming their monometallic counterparts as well as bimetallic alternatives obtained through colloidal methods. In a second study, titania nanotubes (TNTs) are modified with a series of AuxCu1-x (x = 1, 0.75, 0.5, 0.25, and 0) BNCs using the CBD technique. Based on the results of the first study, we opted again for a loading of 4 ML. TNTs are known for their high surface area, fast charge transfer, and corrosion resistance, while keeping the inherent strengths of traditional TiO2 materials. They prove to be promising photoanodes, enhancing photocurrent in PEC applications for water oxidation. In this work the TNTs are grown via anodic oxidation of a titanium metal foil. The crystalline anatase phase of the grown TNTs is confirmed by the X-ray diffraction technique (XRD), while transmission electron microscopy (TEM) provides information about the size and composition of the deposited BNCs. XAFS provides further structural information, while XPS measurements reveal charge redistribution between Au and Cu, which can aid in the enhancement of the PEC activity. Oxidation of as-prepared electrodes over the time results in structural changes with CuxO at the outer shell functioning as a protective layer, while the majority of the core is an alloy. The optical properties, studied through UV-Vis spectroscopy confirm the extended absorption range of the cluster-modified TNTs towards the visible region. The charge carrier recombination rate is derived from photoluminescence (PL) measurements. The as-prepared electrodes are tested photoelectrochemically for the generation of an anodic photocurrent using simulated sunlight. It is found that the AuxCu1-x (x = 1, 0.75, 0.5, 0.25 and 0) BNC modified TNTs show a remarkable enhancement in the anodic photocurrent relative to pristine TNTs, with Au0.25Cu0.75 exhibiting the highest photocurrent. This is due to the combination of many possible factors. Firstly, the charge redistribution between Au and Cu and increase stability of the Au0.25Cu0.75 electrode as observed in XAFS, indicates that the electronic effect in the cluster is also one of the governing factors for PEC activity. Secondly, formation of a surface CuOx layer, protects against further corrosion of the metallic AuCu BNCs cores. Third, reduced recombination of charge carriers is indicated by lower photoluminescent (PL) intensity compared to pristine TNTs and all other electrodes except pure gold, as observed in PL spectra. This implies that the generated charge carriers are efficiently separated by Au0.25Cu0.75 NCs acting as electron sinks and easily available for redox reactions. Fourth, the highest interfacial charge transfer efficiency is evidenced by the electrochemical impedance spectroscopy (EIS), leading to more efficacious charge migration and separation, facilitating the water oxidation surface reaction. A final beneficial factor is the uniform deposition of well-defined, size- and composition-controlled, ligand-free BNCs. Such BNCs provide more effective surface sites to the reaction medium, in contrast to electrodes synthesized by e.g. sol-gel methods, where (in)organic residues on metal surfaces may decrease the efficiency.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-07-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:206758			Serial	9293
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