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Author Perreault, P.; Van Hoecke, L.; Pourfallah, H.; Kummamuru, N.B.; Boruntea, C.-R.; Preuster, P. pdf  url
doi  openurl
  Title Critical challenges towards the commercial rollouts of a LOHC-based H2 economy Type A1 Journal article
  Year 2023 Publication Current opinion in green and sustainable chemistry Abbreviated Journal  
  Volume 41 Issue Pages (down) 100836-100838  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract This short review discusses recent developments related to the storage and release of hydrogen from liquid organic hydrogen carriers (LOHCs). It focusses on three areas of recent literature: the application and development of novel, alternative LOHC systems, process development and process integration in the storage and release of hydrogen from LOHCs, and the electrochemical conversion of LOHCs. For the novel LOHC systems, we briefly focus on reaction enthalpy and storage capacity as main KPIs for the comparison of those systems and discuss the technical availability on a relevant scale. In the field of process- and reactor development our emphasis lies on the power density of the chemical conversion units. The LOHC technology still requires further development to reach the necessary energy efficiency, flexibility and overall research maturity for market competitivity and commercial impact.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001019180100001 Publication Date 2023-05-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2452-2236 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.3; 2023 IF: NA  
  Call Number UA @ admin @ c:irua:196520 Serial 8845  
Permanent link to this record
 
 
Author Baetens, D.; Schoofs, K.; Somers, N.; Denys, S. pdf  url
doi  openurl
  Title A brief review on Multiphysics modelling of the various physical and chemical phenomena occurring in active oxidation reactors Type A1 Journal article
  Year 2023 Publication Current opinion in green and sustainable chemistry Abbreviated Journal  
  Volume 40 Issue Pages (down) 100764-100766  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Heterogeneous photocatalysis can be used as an advanced oxidation technology frequently studied for application in photoreactors for air and water treatment. Extensive experimental investigation entails high costs and is also time consuming. Multiphysics modelling, a relatively new numerical method, provides a cost-effective and valuable alternative. By reconstructing the reactor geometry in dedicated software, meshing it and solving for occurring physical and chemical phenomena, Multiphysics models can be used to evaluate the performance of different reactor designs, increase insight into the occurring phenomena and study the influence of operational parameters on reactor performance. Finally, Multiphysics models are also developed for various applications like optimising the operational parameters, creating the ideal reactor design or scaling up a lab-scale reactor to a realistic prototype.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000947344000001 Publication Date 2023-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2452-2236 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 9.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.3; 2023 IF: NA  
  Call Number UA @ admin @ c:irua:195208 Serial 7278  
Permanent link to this record
 
 
Author Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. pdf  url
doi  openurl
  Title Atomic level mechanisms of graphene healing by methane-based plasma radicals Type A1 Journal article
  Year 2023 Publication FlatChem Abbreviated Journal FlatChem  
  Volume 39 Issue Pages (down) 100506  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000990342500001 Publication Date 2023-04-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2452-2627 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 6.2 Times cited Open Access OpenAccess  
  Notes U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. Approved Most recent IF: 6.2; 2023 IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:197442 Serial 8813  
Permanent link to this record
 
 
Author Carrasco, S.; Orcajo, G.; Martínez, F.; Imaz, I.; Kavak, S.; Arenas-Esteban, D.; Maspoch, D.; Bals, S.; Calleja, G.; Horcajada, P. url  doi
openurl 
  Title Hf/porphyrin-based metal-organic framework PCN-224 for CO2 cycloaddition with epoxides Type A1 Journal article
  Year 2023 Publication Materials Today Advances Abbreviated Journal  
  Volume 19 Issue Pages (down) 100390  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Herein, we describe for the first time the synthesis of the highly porous Hf-tetracarboxylate porphyrin-based metal-organic framework (MOF) (Hf)PCN-224(M) (M = H2, Co2+). (Hf)PCN-224(H2) was easily and efficiently prepared following a simple microwave-assisted procedure with good yields (56–67%; space-time yields: 1100–1270 kg m−3·day−1), high crystallinity and phase purity by using trifluoromethanesulfonic acid and benzoic acid as modulators in less than 30 min. By simply introducing a preliminary step (10 min), 5,10,15,20-(tetra-4-carboxyphenyl)porphyrin linker (TCPP) was quantitatively metalated with Co2+ without additional purification and/or time consuming protection/deprotection steps to further obtain (Hf)PCN-224(Co). (Hf)PCN-224(Co) was then tested as catalyst in CO2 cycloaddition reaction with different epoxides to yield cyclic carbonates, showing the best catalytic performance described to date compared to other PCNs, under mild conditions (1 bar CO2, room temperature, 18–24 h). Twelve epoxides were tested, obtaining from moderate to excellent conversions (35–96%). Moreover, this reaction was gram scaled-up (x50) without significant loss of yield to cyclic carbonates. (Hf)PCN-224(Co) maintained its integrity and crystallinity even after 8 consecutive runs, and poisoning was efficiently reverted by a simple thermal treatment (175 °C, 6 h), fully recovering the initial catalytic activity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001025764000001 Publication Date 2023-06-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2590-0498 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 10 Times cited 1 Open Access OpenAccess  
  Notes S.C. acknowledges the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie (MSCA-COFUND) grant agreement No 754382 (GOT Energy Talent). S.C. and P.H. acknowledge “Comunidad de Madrid” and European Regional Development Fund-FEDER 2014-2020-OE REACT-UE 1 for their financial support to VIRMOF-CM project associated to R&D projects in response to COVID-19. The authors acknowledge H2020-MSCA-ITN-2019 HeatNMof (ref. 860942), the M-ERA-NET C-MOF-cell (grant PCI2020-111998 funded by MCIN/AEI /10.13039/501100011033 and European Union NextGenerationEU/PRTR) project, and Retos Investigación MOFSEIDON (grant PID2019-104228RB-I00 funded by MCIN/AEI/10.13039/501100011033) project. This work has been also supported by the Regional Government of Madrid (Project ACES2030-CM, S2018/EMT-4319) and the Universidad Rey Juan Carlos IMPULSO Project (grant MATER M − 3000). S.K acknowledges the Flemish Fund for Scientific Research (FWO Vlaanderen) through a PhD research grant (1181122 N). Approved Most recent IF: 10; 2023 IF: NA  
  Call Number EMAT @ emat @c:irua:197198 Serial 8800  
Permanent link to this record
 
 
Author Mary Joy, R.; Pobedinskas, P.; Bourgeois, E.; Chakraborty, T.; Görlitz, J.; Herrmann, D.; Noël, C.; Heupel, J.; Jannis, D.; Gauquelin, N.; D'Haen, J.; Verbeeck, J.; Popov, C.; Houssiau, L.; Becher, C.; Nesládek, M.; Haenen, K. url  doi
openurl 
  Title Germanium vacancy centre formation in CVD nanocrystalline diamond using a solid dopant source Type A3 Journal article
  Year 2023 Publication Science talks Abbreviated Journal Science Talks  
  Volume 5 Issue Pages (down) 100157  
  Keywords A3 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2023-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2772-5693 ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number EMAT @ emat @c:irua:196969 Serial 8791  
Permanent link to this record
 
 
Author Nakazato, R.; Matsumoto, K.; Yamaguchi, N.; Cavallo, M.; Crocella, V.; Bonino, F.; Quintelier, M.; Hadermann, J.; Rosero-navarro, N.C.; Miura, A.; Tadanaga, K. doi  openurl
  Title CO₂ electrochemical reduction with Zn-Al layered double hydroxide-loaded gas-diffusion electrode Type A1 Journal article
  Year 2023 Publication Electrochemistry Abbreviated Journal  
  Volume 91 Issue 9 Pages (down) 097003-97007  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Carbon dioxide electrochemical reduction (CO2ER) has attracted considerable attention as a technology to recycle CO2 into raw materials for chemicals using renewable energies. We recently found that Zn-Al layered double hydroxides (Zn-Al LDH) have the CO-forming CO2ER activity. However, the activity was only evaluated by using the liquid-phase CO2ER. In this study, Ni-Al and Ni-Fe LDHs as well as Zn-Al LDH were synthesized using a facile coprecipitation process and the gas-phase CO2ER with the LDH-loaded gas-diffusion electrode (GDE) was examined. The products were characterized by XRD, STEM-EDX, BF-TEM and ATR-IR spectroscopy. In the ATR-IR results, the interaction of CO2 with Zn-Al LDH showed a different carbonates evolution with respect to other LDHs, suggesting a different electrocatalytic activity. The LDH-loaded GDE was prepared by simple drop-casting of a catalyst ink onto carbon paper. For gas-phase CO2ER, only Zn-Al LDH exhibited the CO2ER activity for carbon monoxide (CO) formation. By using different potassium salt electrolytes affording neutral to strongly basic conditions, such as KCl, KHCO3 and KOH, the gas-phase CO2ER with Zn-Al LDH-loaded GDE showed 1.3 to 2.1 times higher partial current density for CO formation than the liquid-phase CO2ER.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001082818000001 Publication Date 2023-09-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:200340 Serial 9009  
Permanent link to this record
 
 
Author Cadorim, L.R.; de Toledo, L.V.; Ortiz, W.A.; Berger, J.; Sardella, E. doi  openurl
  Title Closed vortex state in three-dimensional mesoscopic superconducting films under an applied transport current Type A1 Journal article
  Year 2023 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 107 Issue 9 Pages (down) 094515-94518  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By using the full 3D generalized time-dependent Ginzbug-Landau equation, we study a long superconducting film of finite width and thickness under an applied transport current. We show that, for sufficiently large thickness, the vortices and the antivortices become curved before they annihilate each other. As they approach the center of the sample, their ends combine, producing a single closed vortex. We also determine the critical values of the thickness for which the closed vortex sets in for different values of the Ginzburg-Ladau parameter. Finally, we propose a model of how to detect a closed vortex experimentally.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000957055800002 Publication Date 2023-03-20  
  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 Not_Open_Access  
  Notes Approved Most recent IF: 3.7; 2023 IF: 3.836  
  Call Number UA @ admin @ c:irua:196079 Serial 7673  
Permanent link to this record
 
 
Author Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. pdf  url
doi  openurl
  Title Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries Type A1 Journal article
  Year 2023 Publication Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 8 Pages (down) 085301-85311  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000899825400001 Publication Date 2022-12-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number UA @ admin @ c:irua:193399 Serial 7313  
Permanent link to this record
 
 
Author Soenen, M.; Milošević, M.V. url  doi
openurl 
  Title Tunable magnon topology in monolayer CrI₃ under external stimuli Type A1 Journal article
  Year 2023 Publication Physical review materials Abbreviated Journal  
  Volume 7 Issue 8 Pages (down) 084402-84409  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001052941600003 Publication Date 2023-08-08  
  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 OpenAccess  
  Notes Approved Most recent IF: 3.4; 2023 IF: NA  
  Call Number UA @ admin @ c:irua:199201 Serial 8947  
Permanent link to this record
 
 
Author Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M. url  doi
openurl 
  Title Multiband flattening and linear Dirac band structure in graphene with impurities Type A1 Journal article
  Year 2023 Publication Physical review B Abbreviated Journal  
  Volume 107 Issue 7 Pages (down) 075401-75408  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000994364500006 Publication Date 2023-02-02  
  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; 2023 IF: 3.836  
  Call Number UA @ admin @ c:irua:197431 Serial 8822  
Permanent link to this record
 
 
Author Calogiuri, T.; Hagens, M.; Van Groenigen, J.W.; Corbett, T.; Hartmann, J.; Hendriksen, R.; Janssens, I.; Janssens, I.A.; Ledesma Dominguez, G.; Loescher, G.; Mortier, S.; Neubeck, A.; Niron, H.; Poetra, R.P.; Rieder, L.; Struyf, E.; Van Tendeloo, M.; De Schepper, T.; Verdonck, T.; Vlaeminck, S.E.; Vicca, S.; Vidal, A. url  doi
openurl 
  Title Design and construction of an experimental setup to enhance mineral weathering through the activity of soil organisms Type A1 Journal article
  Year 2023 Publication Journal of visualized experiments Abbreviated Journal  
  Volume Issue 201 Pages (down) e65563-30  
  Keywords A1 Journal article; Engineering sciences. Technology; Internet Data Lab (IDLab); Applied mathematics; Sustainable Energy, Air and Water Technology (DuEL); Plant and Ecosystems (PLECO) – Ecology in a time of change  
  Abstract Enhanced weathering (EW) is an emerging carbon dioxide (CO2) removal technology that can contribute to climate change mitigation. This technology relies on accelerating the natural process of mineral weathering in soils by manipulating the abiotic variables that govern this process, in particular mineral grain size and exposure to acids dissolved in water. EW mainly aims at reducing atmospheric CO2 concentrations by enhancing inorganic carbon sequestration. Until now, knowledge of EW has been mainly gained through experiments that focused on the abiotic variables known for stimulating mineral weathering, thereby neglecting the potential influence of biotic components. While bacteria, fungi, and earthworms are known to increase mineral weathering rates, the use of soil organisms in the context of EW remains underexplored. This protocol describes the design and construction of an experimental setup developed to enhance mineral weathering rates through soil organisms while concurrently controlling abiotic conditions. The setup is designed to maximize weathering rates while maintaining soil organisms' activity. It consists of a large number of columns filled with rock powder and organic material, located in a climate chamber and with water applied via a downflow irrigation system. Columns are placed above a fridge containing jerrycans to collect the leachate. Representative results demonstrate that this setup is suitable to ensure the activity of soil organisms and quantify their effect on inorganic carbon sequestration. Challenges remain in minimizing leachate losses, ensuring homogeneous ventilation through the climate chamber, and avoiding flooding of the columns. With this setup, an innovative and promising approach is proposed to enhance mineral weathering rates through the activity of soil biota and disentangle the effect of biotic and abiotic factors as drivers of EW.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001127854400015 Publication Date 2023-11-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1940-087x ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.2 Times cited Open Access  
  Notes Approved Most recent IF: 1.2; 2023 IF: 1.232  
  Call Number UA @ admin @ c:irua:200770 Serial 9019  
Permanent link to this record
 
 
Author Espinosa, I.M.P.; Karaaslan, Y.; Sevik, C.; Martini, A. url  doi
openurl 
  Title Atomistic model of the anisotropic response of ortho-Mo₂C to indentation Type A1 Journal article
  Year 2023 Publication AIP advances Abbreviated Journal  
  Volume 13 Issue 6 Pages (down) 065125-65127  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Molybdenum carbide has various applications for which studying the material using classical molecular dynamics simulations would be valuable. Here, we develop an empirical potential within the Tersoff formalism using particle swarm optimization for the orthorhombic phase of Mo2C. The developed potential is shown to predict lattice constants, elastic properties, and equation of state results that are consistent with current and previously reported results from experiments and first principles calculations. We demonstrate the potential with simulations of indentation using multiple indenter sizes that load and unload in three different directions relative to the crystallographic lattice of orthorhombic Mo2C. Direction-dependent force-displacement trends are analyzed and explained in terms of the spatial distributions of stress and strain within the material during indentation. This study reveals the anisotropic elasticity of orthorhombic Mo2C and, more generally, provides researchers with a new empirical potential that can be used to explore the properties and behavior of the material going forward.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001016472500005 Publication Date 2023-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2158-3226 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:198333 Serial 8834  
Permanent link to this record
 
 
Author Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A. pdf  url
doi  openurl
  Title Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling Type A1 Journal Article
  Year 2023 Publication Plasma Sources Science and Technology Abbreviated Journal Plasma Sources Sci. Technol.  
  Volume 32 Issue 6 Pages (down) 064004  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001021250100001 Publication Date 2023-06-01  
  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 Not_Open_Access  
  Notes P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. Approved Most recent IF: 3.8; 2023 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:197760 Serial 8811  
Permanent link to this record
 
 
Author Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D. url  doi
openurl 
  Title Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures Type A1 Journal article
  Year 2023 Publication Physical review letters Abbreviated Journal  
  Volume 130 Issue 5 Pages (down) 057001-57006  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000968650900001 Publication Date 2023-02-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007; 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.6 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 8.6; 2023 IF: 8.462  
  Call Number UA @ admin @ c:irua:196742 Serial 8817  
Permanent link to this record
 
 
Author Miranda, L.P.; da Costa, D.R.; Peeters, F.M.; Costa Filho, R.N. pdf  url
doi  openurl
  Title Vacancy clustering effect on the electronic and transport properties of bilayer graphene nanoribbons Type A1 Journal article
  Year 2023 Publication Nanotechnology Abbreviated Journal  
  Volume 34 Issue 5 Pages (down) 055706-55710  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Experimental realizations of two-dimensional materials are hardly free of structural defects such as e.g. vacancies, which, in turn, modify drastically its pristine physical defect-free properties. In this work, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evident vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of the inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000886630000001 Publication Date 2022-11-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.5; 2023 IF: 3.44  
  Call Number UA @ admin @ c:irua:192030 Serial 7350  
Permanent link to this record
 
 
Author Samal, D.; Gauquelin, N.; Takamura, Y.; Lobato, I.; Arenholz, E.; Van Aert, S.; Huijben, M.; Zhong, Z.; Verbeeck, J.; Van Tendeloo, G.; Koster, G. url  doi
openurl 
  Title Unusual structural rearrangement and superconductivity in infinite layer cuprate superlattices Type A1 Journal article
  Year 2023 Publication Physical review materials Abbreviated Journal  
  Volume 7 Issue 5 Pages (down) 054803  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001041792100007 Publication Date 2023-05-30  
  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 OpenAccess  
  Notes Air Force Office of Scientific Research; European Office of Aerospace Research and Development, FA8655-10-1-3077 ; Office of Science, DE-AC02-05CH11231 ; National Science Foundation, DMR-1745450 ; Seventh Framework Programme, 278510 ; Bijzonder Onderzoeksfonds UGent; Approved Most recent IF: 3.4; 2023 IF: NA  
  Call Number EMAT @ emat @c:irua:196973 Serial 8790  
Permanent link to this record
 
 
Author Saniz, R.; Baldinozzi, G.; Arts, I.; Lamoen, D.; Leinders, G.; Verwerft, M. pdf  url
doi  openurl
  Title Charge order, frustration relief, and spin-orbit coupling in U3O8 Type A1 Journal article
  Year 2023 Publication Physical review materials Abbreviated Journal  
  Volume 7 Issue 5 Pages (down) 054410  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Research efforts on the description of the low-temperature magnetic order and electronic properties of U3O8 have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state presents collinear out-of-plane magnetic moments, with antiferromagnetic coupling both in-layer and between layers. Charge order relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with Néel-type order. The precise knowledge of the characteristics of this magnetic ground state is then used to explain the fine features of the band gap. In this system, spin-orbit coupling (SOC) is of critical importance, as it strongly affects the electronic structure, narrowing the gap by ∼38%, compared to calculations neglecting SOC. The predicted electronic structure actually explains the salient features of recent optical absorption measurements, further demonstrating the excellent agreement between the calculated ground state properties and experiment.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001041429800007 Publication Date 2023-05-31  
  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 OpenAccess  
  Notes Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD Spent Fuel CORrosion MODeling).Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Universiteit Antwerpen; Vlaamse regering; Approved Most recent IF: 3.4; 2023 IF: NA  
  Call Number EMAT @ emat @c:irua:197043 Serial 8796  
Permanent link to this record
 
 
Author Tsonev, I.; Boothroyd, J.; Kolev, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Simulation of glow and arc discharges in nitrogen: effects of the cathode emission mechanisms Type A1 Journal Article
  Year 2023 Publication PLASMA SOURCES SCIENCE & TECHNOLOGY Abbreviated Journal  
  Volume 32 Issue 5 Pages (down) 054002  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract Experimental evidence in the literature has shown that low-current direct current nitrogen discharges can exist in both glow and arc regimes at atmospheric pressure. However, modelling investigations of the positive column that include the influence of the cathode phenomena are scarce. In this work we developed a 2D axisymmetric model of a plasma discharge in flowing nitrogen gas, studying the influence of the two cathode emission mechanisms—thermionic field emission and secondary electron emission—on the cathode region and the positive column. We show for an inlet gas flow velocity of 1 m s<sup>−1</sup>in the current range of 80–160 mA, that the electron emission mechanism from the cathode greatly affects the size and temperature of the cathode region, but does not significantly influence the discharge column at atmospheric pressure. We also demonstrate that in the discharge column the electron density balance is local and the electron production and destruction is dominated by volume processes. With increasing flow velocity, the discharge contraction is enhanced due to the increased convective heat loss. The cross sectional area of the conductive region is strongly dependent on the gas velocity and heat conductivity of the gas.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000987841800001 Publication Date 2023-05-01  
  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 Not_Open_Access  
  Notes This research is financially supported by the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 965546. Approved Most recent IF: 3.8; 2023 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:196972 Serial 8788  
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Author Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M.; Chen, Q. pdf  url
doi  openurl
  Title Electronic properties of 2H-stacking bilayer MoS₂ measured by terahertz time-domain spectroscopy Type A1 Journal article
  Year 2023 Publication Frontiers of physics Abbreviated Journal  
  Volume 18 Issue 5 Pages (down) 53303-53311  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Bilayer (BL) molybdenum disulfide (MoS2) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of the topological mosaics in moire superlattices. In this work, BL MoS2 on sapphire substrate with 2H-stacking structure is fabricated. We apply the terahertz (THz) time-domain spectroscopy (TDS) for examining the basic optoelectronic properties of this kind of BL MoS2. The optical conductivity of BL MoS2 is obtained in temperature regime from 80 K to 280 K. Through fitting the experimental data with the theoretical formula, the key sample parameters of BL MoS2 can be determined, such as the electron density, the electronic relaxation time and the electronic localization factor. The temperature dependence of these parameters is examined and analyzed. We find that, similar to monolayer (ML) MoS2, BL MoS2 with 2H-stacking can respond strongly to THz radiation field and show semiconductor-like optoelectronic features. The theoretical calculations using density functional theory (DFT) can help us to further understand why the THz optoelectronic properties of BL MoS2 differ from those observed for ML MoS2. The results obtained from this study indicate that the THz TDS can be applied suitably to study the optoelectronic properties of BL MoS2 based twistronic systems for novel applications as optical and optoelectronic materials and devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000991955300002 Publication Date 2023-05-22  
  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; WoS citing articles  
  Impact Factor 7.5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 7.5; 2023 IF: 2.579  
  Call Number UA @ admin @ c:irua:197398 Serial 8818  
Permanent link to this record
 
 
Author Bellizotti Souza, J.C.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. url  doi
openurl 
  Title Spontaneous skyrmion conformal lattice and transverse motion during dc and ac compression Type A1 Journal article
  Year 2023 Publication New journal of physics Abbreviated Journal  
  Volume 25 Issue 5 Pages (down) 053020-15  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We use atomistic-based simulations to investigate the behavior of ferromagnetic skyrmions being continuously compressed against a rigid wall under dc and ac drives. The compressed skyrmions can be annihilated close to the wall and form a conformal crystal with both a size and a density gradient, making it distinct from conformal crystals observed previously for superconducting vortices and colloidal particles. For both dc and ac driving, the skyrmions can move transverse to the compression direction due to a combination of density and size gradients. Forces in the compression direction are converted by the Magnus force into transverse motion. Under ac driving, the amount of skyrmion annihilation is reduced and we find a skyrmion Magnus ratchet pump. We also observe shear banding in which skyrmions near the wall move up to twice as fast as skyrmions further from the wall. When we vary the magnitude of the applied drive, we find a critical current above which the skyrmions are completely annihilated during a time scale that depends on the magnitude of the drive. By varying the magnetic parameters, we find that the transverse motion is strongly dependent on the skyrmion size. Smaller skyrmions are more rigid, which interferes with the size gradient and destroys the transverse motion. We also confirm the role of the size gradient by comparing our atomistic simulations with a particle-based model, where we find that the transverse motion is only transient. Our results are relevant for applications where skyrmions encounter repulsive magnetic walls, domain walls, or interfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000994003200001 Publication Date 2023-05-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3; 2023 IF: 3.786  
  Call Number UA @ admin @ c:irua:197365 Serial 8934  
Permanent link to this record
 
 
Author Biondo, O.; Hughes, A.; van der Steeg, A.; Maerivoet, S.; Loenders, B.; van Rooij, G.; Bogaerts, A. pdf  doi
openurl 
  Title Power concentration determined by thermodynamic properties in complex gas mixtures : the case of plasma-based dry reforming of methane Type A1 Journal article
  Year 2023 Publication Plasma sources science and technology Abbreviated Journal  
  Volume 32 Issue 4 Pages (down) 045001-45020  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We investigate discharge contraction in a microwave plasma at sub-atmospheric pressure, operating in CO2 and CO2/CH4 mixtures. The rise of the electron number density with plasma contraction intensifies the gas heating in the core of the plasma. This, in turn, initiates fast core-periphery transport and defines the rate of thermal chemistry over plasma chemistry. In this context, power concentration describes the overall mechanism including plasma contraction and chemical kinetics. In a complex chemistry such as dry reforming of methane, transport of reactive species is essential to define the performance of the reactor and achieve the desired outputs. Thus, we couple experimental observations and thermodynamic calculations for model validation and understanding of reactor performance. Adding CH4 alters the thermodynamic properties of the mixture, especially the reactive component of the heat conductivity. The increase in reactive heat conductivity increases the pressure at which plasma contraction occurs, because higher rates of gas heating are required to reach the same temperature. In addition, we suggest that the predominance of heat conduction over convection is a key condition to observe the effect of heat conductivity on gas temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000963579500001 Publication Date 2023-03-23  
  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 Not_Open_Access  
  Notes Approved Most recent IF: 3.8; 2023 IF: 3.302  
  Call Number UA @ admin @ c:irua:196044 Serial 8397  
Permanent link to this record
 
 
Author Foltyn, M.; Norowski, K.; Wyszynski, M.J.; De Arruda, A.S.; Milošević, M.V.; Zgirski, M. doi  openurl
  Title Probing confined vortices with a superconducting nanobridge Type A1 Journal article
  Year 2023 Publication Physical review applied Abbreviated Journal  
  Volume 19 Issue 4 Pages (down) 044073-12  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We realize a superconducting nanodevice in which vortex traps in the form of an aluminum square are integrated with a Dayem nanobridge. We perform field cooling of the traps arriving to different vortex configurations, dependent on the applied magnetic field, to demonstrate that the switching current of the bridge is highly sensitive to the presence and location of vortices in the trap. Our measurements exhibit unprecedented precision and ability to detect the first and successive vortex entries into all fabricated traps, from few hundred nm to 2 mu m in size. The experimental results are corroborated by Ginzburg-Landau simulations, which reveal the subtle yet crucial changes in the density of the superconducting condensate in the vicinity of the bridge with every additional vortex entry and relocation inside the trap. An ease of integration and simplicity make our design a convenient platform for studying dynamics of vortices in strongly confining geometries, involving a promise to manipulate vortex states electronically with simultaneous in situ control and monitoring.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000980861100007 Publication Date 2023-04-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4.6 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.6; 2023 IF: 4.808  
  Call Number UA @ admin @ c:irua:197356 Serial 8918  
Permanent link to this record
 
 
Author Akande, S.O.; Samanta, B.; Sevik, C.; Cakir, D. doi  openurl
  Title First-principles investigation of mechanical and thermal properties of M Al B (M = Mo, W), Cr₂ AlB₂, and Ti₂ In B₂ Type A1 Journal article
  Year 2023 Publication Physical review applied Abbreviated Journal  
  Volume 20 Issue 4 Pages (down) 044064-17  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The atomically laminated layered ternary transition-metal borides (the MAB phases) have demonstrated outstanding properties and have been applied in various fields. Understanding their thermal and mechanical properties is critical to determining their applicability in various fields such as high-temperature applications. To achieve this, we conducted first-principles calculations based on density-functional theory and the quasiharmonic approximation to determine the thermal expansion coefficients, Gruneisen parameters, bulk moduli, hardness, thermal conductivity, electron-phonon coupling parameters, and the structural and vibrational properties of MoAlB, WAlB, Cr2AlB2, and Ti2InB2. We found varying degrees of anisotropy in the thermal expansion and mechanical properties in spite of similarities in their crystal structures. MoAlB has a mild degree of anisotropy in its thermal expansion coefficient (TEC), while Cr2AlB2 and WAlB display the highest level of TEC anisotropy. We assessed various empirical models to calculate hardness and thermal conductivity, and correlated the calculated values with the material properties such as elastic moduli, Gruneisen parameter, Debye temperature, and type of bonding. Owing to their higher Gruneisen parameters, implying a greater degree of anharmonicity in lattice vibrations and lower phonon group velocities, MoAlB and WAlB have significantly lower lattice thermal conductivity values than those of Cr2AlB2 and Ti2InB2. The hardness and lattice thermal conductivity of MAB phases can be predicted with high accuracy if one utilizes an appropriate model.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001106456600003 Publication Date 2023-10-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4.6 Times cited Open Access  
  Notes Approved Most recent IF: 4.6; 2023 IF: 4.808  
  Call Number UA @ admin @ c:irua:202078 Serial 9037  
Permanent link to this record
 
 
Author Bathula, G.; Rana, S.; Bandalla, S.; Dosarapu, V.; Mavurapu, S.; Rajeevan, V.V.A.; Sharma, B.; Jonnalagadda, S.B.; Baithy, M.; Vasam, C.S. url  doi
openurl 
  Title The role of WOx and dopants (ZrO₂ and SiO₂) on CeO₂-based nanostructure catalysts in the selective oxidation of benzyl alcohol to benzaldehyde under ambient conditions Type A1 Journal article
  Year 2023 Publication RSC advances Abbreviated Journal  
  Volume 13 Issue 51 Pages (down) 36242-36253  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Herein, the efficacy of WOx-promoted CeO2-SiO2 and CeO2-ZrO2 mixed oxide catalysts in the solvent-free selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as an oxidant is reported. We evaluated the effects of the oxidant and catalyst concentration, reaction duration, and temperature on the reaction with an aim to optimize the reaction conditions. The as-prepared CeO2, CeO2-ZrO2, CeO2-SiO2, WOx/CeO2, WOx/CeO2-ZrO2, and WOx/CeO2-SiO2 catalysts were characterized by X-ray diffraction (XRD), N-2 adsorption-desorption, Raman spectroscopy, temperature-programmed desorption of ammonia (TPD-NH3), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). These characterisation results indicated that the WOx/CeO2-SiO2 catalyst possessed improved physicochemical (i.e., structural, textural, and acidic) properties owing to the strong interactivity between WOx and CeO2-SiO2. A higher number of Ce3+ ions (I-u '''/I-Total) were created with the WOx/CeO2-SiO2 catalyst than those with the other catalysts in this work, indicating the generation of a high number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst exhibited a high conversion of benzyl alcohol (>99%) and a high selectivity (100%) toward benzaldehyde compared to the other promoted catalysts (i.e., WOx/CeO2 and WOx/CeO2-ZrO2), which is attributed to the smaller particle size of the WOx and CeO2 and their high specific surface area, more significant number of acidic sites, and superior number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst could be quickly recovered and utilized at least five times without suffering any appreciable activity loss.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001123102800001 Publication Date 2023-12-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.9 Times cited Open Access  
  Notes Approved Most recent IF: 3.9; 2023 IF: 3.108  
  Call Number UA @ admin @ c:irua:202115 Serial 9107  
Permanent link to this record
 
 
Author Santos-Castro, G.; Pandey, T.; Bruno, C.H.V.; Santos Caetano, E.W.; Milošević, M.V.; Chaves, A.; Freire, V.N. url  doi
openurl 
  Title Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors Type A1 Journal article
  Year 2023 Publication Physical review B Abbreviated Journal  
  Volume 108 Issue 3 Pages (down) 035302-35310  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Structural and electronic properties of silicon and germanium monolayers with two different diamondoid crystal structures are detailed ab initio. Our results show that, despite Si and Ge being well-known indirect gap semiconductors in their bulk form, their adamantane and diamantane monolayers can exhibit optically active direct gap in the visible frequency range, with highly anisotropic effective masses, depending on the monolayer crystal structure. Moreover, we reveal that gaps in these materials are highly tunable with applied strain. These stable monolayer forms of Si and Ge are therefore expected to help bridging the gap between the fast growing area of opto-electronics in two-dimensional materials and the established silicon-based technologies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001074455300012 Publication Date 2023-07-05  
  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; 2023 IF: 3.836  
  Call Number UA @ admin @ c:irua:200348 Serial 9089  
Permanent link to this record
 
 
Author Hofer, C.; Mustonen, K.; Skakalova, V.; Pennycook, T.J. url  doi
openurl 
  Title Picometer-precision few-tilt ptychotomography of 2D materials Type A1 Journal article
  Year 2023 Publication 2D materials Abbreviated Journal  
  Volume 10 Issue 3 Pages (down) 035029-7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract From ripples to defects, edges and grain boundaries, the 3D atomic structure of 2D materials is critical to their properties. However the damage inflicted by conventional 3D analysis precludes its use with fragile 2D materials, particularly for the analysis of local defects. Here we dramatically increase the potential for precise local 3D atomic structure analysis of 2D materials, with both greatly improved dose efficiency and sensitivity to light elements. We demonstrate light atoms can now be located in complex 2D materials with picometer precision at doses 30 times lower than previously possible. Moreover we demonstrate this using WS2, in which the light atoms are practically invisible to conventional methods at low doses. The key advance is combining the concept of few tilt tomography with highly dose efficient ptychography in scanning transmission electron microscopy. We further demonstrate the method experimentally with the even more challenging and newly discovered 2D CuI, leveraging a new extremely high temporal resolution camera.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001013151600001 Publication Date 2023-06-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5.5; 2023 IF: 6.937  
  Call Number UA @ admin @ c:irua:197809 Serial 8915  
Permanent link to this record
 
 
Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. doi  openurl
  Title Cation-controlled permeation of charged polymers through nanocapillaries Type A1 Journal article
  Year 2023 Publication Physical review E Abbreviated Journal Phys Rev E  
  Volume 107 Issue 3 Pages (down) 034501-34510  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000955986000006 Publication Date 2023-03-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-0053 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.4 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.4; 2023 IF: 2.366  
  Call Number UA @ admin @ c:irua:196089 Serial 7586  
Permanent link to this record
 
 
Author Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A. url  doi
openurl 
  Title Solution-gel-based surface modification of LiNi0.5Mn1.5O4-δ with amorphous Li-Ti-O coating Type A1 Journal article
  Year 2023 Publication RSC advances Abbreviated Journal  
  Volume 13 Issue 47 Pages (down) 33146-33158  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001102666700001 Publication Date 2023-11-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.9 Times cited Open Access  
  Notes Approved Most recent IF: 3.9; 2023 IF: 3.108  
  Call Number UA @ admin @ c:irua:202091 Serial 9096  
Permanent link to this record
 
 
Author Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M. url  doi
openurl 
  Title Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers Type A1 Journal article
  Year 2023 Publication Applied physics letters Abbreviated Journal  
  Volume 123 Issue 3 Pages (down) 033102-33106  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001033604700003 Publication Date 2023-07-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4; 2023 IF: 3.411  
  Call Number UA @ admin @ c:irua:198382 Serial 8823  
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Author Tang, C.S.; Zeng, S.; Wu, J.; Chen, S.; Naradipa, M.A.; Song, D.; Milošević, M.V.; Yang, P.; Diao, C.; Zhou, J.; Pennycook, S.J.; Breese, M.B.H.; Cai, C.; Venkatesan, T.; Ariando, A.; Yang, M.; Wee, A.T.S.; Yin, X. url  doi
openurl 
  Title Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy Type A1 Journal article
  Year 2023 Publication Applied physics reviews Abbreviated Journal  
  Volume 10 Issue 3 Pages (down) 031406-31409  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge-lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron-lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001038283300001 Publication Date 2023-09-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1931-9401 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 15 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 15; 2023 IF: 13.667  
  Call Number UA @ admin @ c:irua:198433 Serial 8847  
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