| Records |
| Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. |
| Title |
Assessment of sulfur-functionalized MXenes for li-ion battery applications |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
124 |
Issue |
39 |
Pages |
21293-21304 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos  |
000577151900008 |
Publication Date |
2020-09-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
15 |
Open Access |
|
| Notes |
; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:172693 |
Serial |
6452 |
| Permanent link to this record |
| |
|
| |
| Author |
Wang, J.; Gauquelin, N.; Huijben, M.; Verbeeck, J.; Rijnders, G.; Koster, G. |
| Title |
Metal-insulator transition of SrVO 3 ultrathin films embedded in SrVO 3 / SrTiO 3 superlattices |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
| Volume |
117 |
Issue |
13 |
Pages |
133105 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The metal-insulator transition (MIT) in strongly correlated oxides is a topic of great interest for its potential applications, such as Mott field effect transistors and sensors. We report that the MIT in high quality epitaxial SrVO3 (SVO) thin films is present as the film thickness is reduced, lowering the dimensionality of the system, and electron-electron correlations start to become the dominant interactions. The critical thickness of 3 u.c is achieved by avoiding effects due to off-stoichiometry using optimal growth conditions and excluding any surface effects by a STO capping layer. Compared to the single SVO thin films, conductivity enhancement in SVO/STO superlattices is observed. This can be explained by the interlayer coupling effect between SVO sublayers in the superlattices. Magnetoresistance and Hall measurements indicate that the dominant driving force of MIT is the electron–electron interaction. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000577126100001 |
Publication Date |
2020-09-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-6951 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4 |
Times cited |
8 |
Open Access |
OpenAccess |
| Notes |
Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 13HTSM01 ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
| Call Number |
EMAT @ emat @c:irua:172461 |
Serial |
6415 |
| Permanent link to this record |
| |
|
| |
| Author |
Paterson, G.W.; Webster, R.W.H.; Ross, A.; Paton, K.A.; Macgregor, T.A.; McGrouther, D.; MacLaren, I.; Nord, M. |
| Title |
Fast pixelated detectors in scanning transmission electron microscopy. part II : post-acquisition data processing, visualization, and structural characterization |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
| Volume |
26 |
Issue |
5 |
Pages |
944-963 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Fast pixelated detectors incorporating direct electron detection (DED) technology are increasingly being regarded as universal detectors for scanning transmission electron microscopy (STEM), capable of imaging under multiple modes of operation. However, several issues remain around the post-acquisition processing and visualization of the often very large multidimensional STEM datasets produced by them. We discuss these issues and present open source software libraries to enable efficient processing and visualization of such datasets. Throughout, we provide examples of the analysis methodologies presented, utilizing data from a 256 x 256 pixel Medipix3 hybrid DED detector, with a particular focus on the STEM characterization of the structural properties of materials. These include the techniques of virtual detector imaging; higher-order Laue zone analysis; nanobeam electron diffraction; and scanning precession electron diffraction. In the latter, we demonstrate a nanoscale lattice parameter mapping with a fractional precision <= 6 x 10(-4) (0.06%). |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000576859800011 |
Publication Date |
2020-09-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1431-9276 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.8 |
Times cited |
3 |
Open Access |
OpenAccess |
| Notes |
; G.W.P. and M.N. were the principal authors of the fpd and pixStem libraries reported herein (details of all contributions are documented in the repositories) and have made all of these available under open source licence GPLv3 for the benefit of the community. R.W.H.W., A.R., and K.A.P. have also made contributions to the source codes in these libraries. G.W.P and M.N. have led the data acquisition and analysis, and the drafting of this manuscript. The performance of this work was mainly supported by Engineering and Physical Sciences Research Council (EPSRC) of the UK via the project “Fast Pixel Detectors: a paradigm shift in STEM imaging” (Grant No. EP/M009963/1). G.W.P. received additional support from the EPSRC under Grant No. EP/M024423/1. M.N. received additional support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 838001. R.W.H.W., A.R., K.A.P., T.A.M., D.McG., and I.M. have all contributed either through acquisition and analysis of data or through participation in the revision of the manuscript. The studentships of R.W.H.W. and T.A.M. were supported by the EPSRC Doctoral Training Partnership Grant No. EP/N509668/1. I.M. and D.McG. were supported by EPSRC Grant No. EP/M009963/1. The studentship of K.A.P. was funded entirely by the UK Science and Technology Facilities Council (STFC) Industrial CASE studentship “Next2 TEM Detection” (No. ST/ P002471/1) with Quantum Detectors Ltd. as the industrial partner. As an inventor of intellectual property related to the MERLIN detector hardware, D.McG. is a beneficiary of the license agreement between the University of Glasgow and Quantum Detectors Ltd. We thank Diamond Quantum Detectors Ltd. for Medipix3 detector support; Dr. Bruno Humbel from Okinawa Institute of Science and Technology; and Dr. Caroline Kizilyaprak from the University of Lausanne for providing the liver sample; Dr. Ingrid Hallsteinsen and Prof. Thomas Tybell from the Norwegian University of Science and Technology (NTNU) for providing the La0.7Sr0.3MnO3/LaFeO3/SrTiO3 sample shown in Figure 4; and NanoMEGAS for the loan of the DigiSTAR precession system and TopSpin acquisition software. The development of the integration of TopSpin with the Merlin readout of the Medipix3 camera has been performed with the aid of financial assistance from the EPSRC under Grant No. EP/R511705/1 and through direct collaboration between NanoMEGAS and Quantum Detectors Ltd. ; |
Approved |
Most recent IF: 2.8; 2020 IF: 1.891 |
| Call Number |
UA @ admin @ c:irua:172695 |
Serial |
6519 |
| Permanent link to this record |
| |
|
| |
| Author |
Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. |
| Title |
Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
128 |
Issue |
12 |
Pages |
124303 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000576393200002 |
Publication Date |
2020-09-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
| Call Number |
UA @ admin @ c:irua:172730 |
Serial |
6639 |
| Permanent link to this record |
| |
|
| |
| Author |
Vanderveken, F.; Ahmad, H.; Heyns, M.; Sorée, B.; Adelmann, C.; Ciubotaru, F. |
| Title |
Excitation and propagation of spin waves in non-uniformly magnetized waveguides |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
| Volume |
53 |
Issue |
49 |
Pages |
495006 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The characteristics of spin waves in ferromagnetic waveguides with non-uniform magnetization have been investigated for situations where the shape anisotropy field of the waveguide is comparable to the external bias field. Spin-wave generation was realized by the magnetoelastic effect by applying normal and shear strain components, as well as by the Oersted field emitted by an inductive antenna. The magnetoelastic excitation field has a non-uniform profile over the width of the waveguide because of the non-uniform magnetization orientation, whereas the Oersted field remains uniform. Using micromagnetic simulations, we indicate that both types of excitation fields generate quantised width modes with both odd and even mode numbers as well as tilted phase fronts. We demonstrate that these effects originate from the average magnetization orientation with respect to the main axes of the magnetic waveguide. Furthermore, it is indicated that the excitation efficiency of the second-order mode generally surpasses that of the first-order mode due to their symmetry. The relative intensity of the excited modes can be controlled by the strain state as well as by tuning the dimensions of the excitation area. Finally, we demonstrate that the nonreciprocity of spin-wave radiation due to the chirality of an Oersted field generated by an inductive antenna is absent for magnetoelastic spin-wave excitation. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000575331600001 |
Publication Date |
2020-08-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.4 |
Times cited |
1 |
Open Access |
|
| Notes |
; This work has been supported by imec's industrial affiliate program on beyond-CMOS logic. It has also received funding from the European Union's Horizon 2020 research and innovation program within the FET-OPEN project CHIRON under grant agreement No. 801055. F V acknowledges financial support from the Research Foundation -Flanders (FWO) through grant No. 1S05719N. ; |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
| Call Number |
UA @ admin @ c:irua:172641 |
Serial |
6515 |
| Permanent link to this record |
| |
|
| |
| Author |
Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. |
| Title |
Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Nuclear Materials |
Abbreviated Journal |
J Nucl Mater |
| Volume |
541 |
Issue |
|
Pages |
152403 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000575165800006 |
Publication Date |
2020-08-06 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. |
Approved |
Most recent IF: 3.1; 2020 IF: 2.048 |
| Call Number |
EMAT @ emat @c:irua:172464 |
Serial |
6402 |
| Permanent link to this record |
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| |
| Author |
Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. |
| Title |
Plasma-driven catalysis: green ammonia synthesis with intermittent electricity |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| Volume |
22 |
Issue |
19 |
Pages |
6258-6287 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
| Abstract |
Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000575015700002 |
Publication Date |
2020-09-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9262 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.8 |
Times cited |
4 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
| Call Number |
PLASMANT @ plasmant @c:irua:172671 |
Serial |
6430 |
| Permanent link to this record |
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| |
| Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
| Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
153 |
Issue |
11 |
Pages |
114118 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000574665600004 |
Publication Date |
2020-09-21 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.4 |
Times cited |
|
Open Access |
|
| Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
| Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
| Permanent link to this record |
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| |
| Author |
Sarikurt, S.; Kocabas, T.; Sevik, C. |
| Title |
High-throughput computational screening of 2D materials for thermoelectrics |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
| Volume |
8 |
Issue |
37 |
Pages |
19674-19683 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000573889000046 |
Publication Date |
2020-08-31 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:193778 |
Serial |
8039 |
| Permanent link to this record |
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| |
| Author |
Osca, J.; Sorée, B. |
| Title |
Skyrmion spin transfer torque due to current confined in a nanowire |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
12 |
Pages |
125436 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this work we compute the torque field present in a ferromagnet in contact with a metallic nanowire when a skyrmion is present. If the nanowire is narrow enough, then the current is carried by a single conduction band. In this regime the classical torque model breaks down and we show that a skyrmion driven by spin transfer torque moves in a different direction than predicted by the classical model. However, the amount of charge current required to move a skyrmion with a certain velocity in the single-band regime is similar to a classical model of torque where it is implicitly assumed current transport by many conduction bands. The single-band regime is more efficient creating spin current from charge current because of the perfect polarization of the single band but is less efficient creating torque from spin current. Nevertheless, it is possible to take profit of the single-band regime to move skyrmions even with no net charge or spin current flowing between the device contacts. We have also been able to recover the classical limit considering an ensemble of only a few electronic states. In this limit we have discovered that electron diffusion needs to be considered even in ballistic nanowires due the effect of the skyrmion structure on the electron current. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000573775300004 |
Publication Date |
2020-09-30 |
| Series Editor |
|
Series Title |
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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 |
|
| Notes |
; The authors thanks Llorenc Serra for useful discussion on the conduction electron quantum model. We also want to show gratitude to Dimitrios Andrikopoulos for sharing his knowledge about the available bibliography and to F. J. P. van Duijn for his comments on earlier versions of this manuscript. We acknowledge the Horizon 2020 project SKYTOP “Skyrmion-Topological Insulator and Weyl Semimetal Technology” (FETPROACT-2018-01, No. 824123). Finally, J.O. also acknowledges the postdoctoral fellowship provided by KU Leuven. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:172727 |
Serial |
6604 |
| Permanent link to this record |
| |
|
| |
| Author |
Teymourian, H.; Parrilla, M.; Sempionatto, J.R.; Montiel, N.F.; Barfidokht, A.; Van Echelpoel, R.; De Wael, K.; Wang, J. |
| Title |
Wearable Electrochemical Sensors for the Monitoring and Screening of Drugs |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Acs Sensors |
Abbreviated Journal |
Acs Sensors |
| Volume |
5 |
Issue |
9 |
Pages |
2679-2700 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Wearable electrochemical sensors capable of noninvasive monitoring of chemical markers represent a rapidly emerging digital-health technology. Recent advances toward wearable continuous glucose monitoring (CGM) systems have ignited tremendous interest in expanding such sensor technology to other important fields. This article reviews for the first time wearable electrochemical sensors for monitoring therapeutic drugs and drugs of abuse. This rapidly emerging class of drug-sensing wearable devices addresses the growing demand for personalized medicine, toward improved therapeutic outcomes while minimizing the side effects of drugs and the related medical expenses. Continuous, noninvasive monitoring of therapeutic drugs within bodily fluids empowers clinicians and patients to correlate the pharmacokinetic properties with optimal outcomes by realizing patient-specific dose regulation and tracking dynamic changes in pharmacokinetics behavior while assuring the medication adherence of patients. Furthermore, wearable electrochemical drug monitoring devices can also serve as powerful screening tools in the hands of law enforcement agents to combat drug trafficking and support on-site forensic investigations. The review covers various wearable form factors developed for noninvasive monitoring of therapeutic drugs in different body fluids and toward on-site screening of drugs of abuse. The future prospects of such wearable drug monitoring devices are presented with the ultimate goals of introducing accurate real-time drug monitoring protocols and autonomous closed-loop platforms toward precise dose regulation and optimal therapeutic outcomes. Finally, current unmet challenges and existing gaps are discussed for motivating future technological innovations regarding personalized therapy. The current pace of developments and the tremendous market opportunities for such wearable drug monitoring platforms are expected to drive intense future research and
commercialization efforts. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000573560800003 |
Publication Date |
2020-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2379-3694 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.9 |
Times cited |
|
Open Access |
|
| Notes |
Horizon 2020 Framework Programme, 833787 ; Center of Wearable Sensors, University of California San Diego; |
Approved |
Most recent IF: 8.9; 2020 IF: NA |
| Call Number |
AXES @ axes @c:irua:170894 |
Serial |
6436 |
| Permanent link to this record |
| |
|
| |
| Author |
Tschulkow, M.; Compernolle, T.; Van den Bosch, S.; Van Aelst, J.; Storms, I.; Van Dael, M.; Van den Bossche, G.; Sels, B.; Van Passel, S. |
| Title |
Integrated techno-economic assessment of a biorefinery process: The high-end valorization of the lignocellulosic fraction in wood streams |
Type |
A1 Journal Article |
| Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
| Volume |
266 |
Issue |
|
Pages |
122022 |
| Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
| Abstract |
A new lignin-first biorefinery with a reductive catalytic fractionation process, which targets the valorization of the lignin and the carbohydrate fraction into higher value end-products, is currently being designed. To identify the various R&D drivers for projects with a low technology readiness level (TRL), we developed an integrated techno-economic assessment (TEA) that directly integrates the results of lab studies with economic costs and benefits. Furthermore, different linkages are made to upstream wood availability and downstream demand to understand its fit into existing wood value chains. By making the relations across the wood value chain explicit within the integrated TEA, we find that the scale of the plant, the feedstock-specific output quantities, and output prices highly determine the economic feasibility. Furthermore, this detailed analysis reveals the importance of assessing different types of feedstock. If only virgin wood is available as feedstock, minimum capacity levels between 190 and 234 kilotons per year are needed for the investment to be profitable. Waste wood proves to be the most profitable feedstock with an NPV of M€ 59 and an IRR of 26%. Using only waste wood as feedstock makes the investment profitable at a lower capacity level of 80 kilotons per year and economic shocks can be absorbed. Based on these results we show that an integrated and detailed TEA is indispensable to define future development paths for early-stage, innovative technologies. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000573461000008 |
Publication Date |
2020-05-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0959-6526 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.1 |
Times cited |
|
Open Access |
|
| Notes |
This project has received funding from the Research FoundationFlanders (FWO)-SBO BIOWOOD project. Tine Compernolle thanksthe (FWO) for funding her postdoctoral mandate with Grantnumber 12M7417N. G. V.d.B. acknowledges funding from FISCH-ICON project MAIA. J.V.A. and S.V.d.B acknowledge Flanders Inno-vation&Entrepreneurship (VLAIO) for their innovation mandate. |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
| Call Number |
ENM @ enm @c:irua:170069 |
Serial |
6383 |
| Permanent link to this record |
| |
|
| |
| Author |
Bigiani, L.; Gasparotto, A.; Andreu, T.; Verbeeck, J.; Sada, C.; Modin, E.; Lebedev, O.I.; Morante, J.R.; Barreca, D.; Maccato, C. |
| Title |
Au-manganese oxide nanostructures by a plasma-assisted process as electrocatalysts for oxygen evolution : a chemico-physical investigation |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Advanced sustainable systems |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
2000177-11 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Earth-abundant and eco-friendly manganese oxides are promising platforms for the oxygen evolution reaction (OER) in water electrolysis. Herein, a versatile and potentially scalable route to gold-decorated manganese oxide-based OER electrocatalysts is reported. In particular, MnxOy(MnO2, Mn2O3) host matrices are grown on conductive glasses by plasma assisted-chemical vapor deposition (PA-CVD), and subsequently functionalized with gold nanoparticles (guest) as OER activators by radio frequency (RF)-sputtering. The final selective obtainment of MnO2- or Mn2O3-based systems is then enabled by annealing under oxidizing or inert atmosphere, respectively. A detailed material characterization evidences the formation of high-purity Mn(x)O(y)dendritic nanostructures with an open morphology and an efficient guest dispersion into the host matrices. The tailoring of Mn(x)O(y)phase composition and host-guest interactions has a remarkable influence on OER activity yielding, for the best performing Au/Mn(2)O(3)system, a current density of approximate to 5 mA cm(-2)at 1.65 V versus the reversible hydrogen electrode (RHE) and an overpotential close to 300 mV at 1 mA cm(-2). Such results, comparing favorably with literature data on manganese oxide-based materials, highlight the importance of compositional control, as well as of surface and interface engineering, to develop low-cost and efficient anode nanocatalysts for water splitting applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000572376000001 |
Publication Date |
2020-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2366-7486 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.1 |
Times cited |
4 |
Open Access |
Not_Open_Access |
| Notes |
; Padova University (DOR 2017-2019 and P-DiSC #03BIRD2018-UNIPD OXYGENA projects), as well as the INSTM Consortium (INSTMPD004 – NETTUNO project) and AMGA Foundation (Mn4Energy project), are gratefully acknowledged for financial support. The Qu-Ant-EM microscope was partially funded by the Hercules fund from the Flemish Government. J.V. acknowledges funding from a GOA project “Solarpaint” from the University of Antwerp and from EU H2020 823717 ESTEEM3 project. The authors thank Dr. Daniele Valbusa, Dr. Gianluca Corr, Dr. Andrea Gallo, and Dr. Dileep Khrishnan for helpful experimental assistance. ; esteem3TA; esteem3reported |
Approved |
Most recent IF: 7.1; 2020 IF: NA |
| Call Number |
UA @ admin @ c:irua:171937 |
Serial |
6457 |
| Permanent link to this record |
| |
|
| |
| Author |
Capson-Tojo, G.; Batstone, D.J.; Grassino, M.; Vlaeminck, S.E.; Puyol, D.; Verstraete, W.; Kleerebezem, R.; Oehmen, A.; Ghimire, A.; Pikaar, I.; Lema, J.M.; Hülsen, T.; Grassino, M.; Hulsen, T. |
| Title |
Purple phototrophic bacteria for resource recovery : challenges and opportunities |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Biotechnology Advances |
Abbreviated Journal |
Biotechnol Adv |
| Volume |
43 |
Issue |
|
Pages |
107567-27 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Sustainable development is driving a rapid focus shift in the wastewater and organic waste treatment sectors, from a “removal and disposal” approach towards the recovery and reuse of water, energy and materials (e.g. carbon or nutrients). Purple phototrophic bacteria (PPB) are receiving increasing attention due to their capability of growing photoheterotrophically under anaerobic conditions. Using light as energy source, PPB can simultaneously assimilate carbon and nutrients at high efficiencies (with biomass yields close to unity (1 g CODbiomass·g CODremoved−1)), facilitating the maximum recovery of these resources as different value-added products. The effective use of infrared light enables selective PPB enrichment in non-sterile conditions, without competition with other phototrophs such as microalgae if ultraviolet-visible wavelengths are filtered. This review reunites results systematically gathered from over 177 scientific articles, aiming at producing generalized conclusions. The most critical aspects of PPB-based production and valorisation processes are addressed, including: (i) the identification of the main challenges and potentials of different growth strategies, (ii) a critical analysis of the production of value-added compounds, (iii) a comparison of the different value-added products, (iv) insights into the general challenges and opportunities and (v) recommendations for future research and development towards practical implementation. To date, most of the work has not been executed under real-life conditions, relevant for full-scale application. With the savings in wastewater discharge due to removal of organics, nitrogen and phosphorus as an important economic driver, priorities must go to using PPB-enriched cultures and real waste matrices. The costs associated with artificial illumination, followed by centrifugal harvesting/dewatering and drying, are estimated to be 1.9, 0.3–2.2 and 0.1–0.3 $·kgdry biomass−1. At present, these costs are likely to exceed revenues. Future research efforts must be carried out outdoors, using sunlight as energy source. The growth of bulk biomass on relatively clean wastewater streams (e.g. from food processing) and its utilization as a protein-rich feed (e.g. to replace fishmeal, 1.5–2.0 $·kg−1) appears as a promising valorisation route. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000572355300007 |
Publication Date |
2020-05-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0734-9750 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
16 |
Times cited |
6 |
Open Access |
|
| Notes |
; Tim Hulsen acknowledges The Queensland Government, GHD, Ridley, Aquatec Maxcon and Ingham for financial support as part of an Advanced Queensland Industry Fellowship (061-2018). This project is supported by Meat and Livestock Australia through funding from the Australian Government Department of Agriculture, Water and the Environment (Australia; RnD4Profit-16-03-002) as part of its Rural R&D for Profit program and the partners. Gabriel Capson-Tojo is grateful to the Xunta de Galicia (Spain) for his postdoctoral fellowship (ED481B-2018/017). The authors acknowledge Eucalyp, Freepick, Good Ware, Nhor Phai, photo3idea_studio, smalllikea and Smashicons for the icons used (taken from www.flaticon.com). ; |
Approved |
Most recent IF: 16; 2020 IF: 10.597 |
| Call Number |
UA @ admin @ c:irua:169736 |
Serial |
6588 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. |
| Title |
Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
| Volume |
44 |
Issue |
36 |
Pages |
15785-15792 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000571972400054 |
Publication Date |
2020-08-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
7 |
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
| Call Number |
UA @ admin @ c:irua:171936 |
Serial |
6561 |
| Permanent link to this record |
| |
|
| |
| Author |
Wang, H.S.; Chen, L.; Elibol, K.; He, L.; Wang, H.; Chen, C.; Jiang, C.; Li, C.; Wu, T.; Cong, C.X.; Pennycook, T.J.; Argentero, G.; Zhang, D.; Watanabe, K.; Taniguchi, T.; Wei, W.; Yuan, Q.; Meyer, J.C.; Xie, X. |
| Title |
Towards chirality control of graphene nanoribbons embedded in hexagonal boron nitride |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Nature Materials |
Abbreviated Journal |
Nat Mater |
| Volume |
|
Issue |
|
Pages |
1-10 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Oriented trenches are created in h-BN using different catalysts, and used as templates to grow seamlessly integrated armchair and zigzag graphene nanoribbons with chirality-dependent electrical and magnetic conductance properties. The integrated in-plane growth of graphene nanoribbons (GNRs) and hexagonal boron nitride (h-BN) could provide a promising route to achieve integrated circuitry of atomic thickness. However, fabrication of edge-specific GNRs in the lattice of h-BN still remains a significant challenge. Here we developed a two-step growth method and successfully achieved sub-5-nm-wide zigzag and armchair GNRs embedded in h-BN. Further transport measurements reveal that the sub-7-nm-wide zigzag GNRs exhibit openings of the bandgap inversely proportional to their width, while narrow armchair GNRs exhibit some fluctuation in the bandgap-width relationship. An obvious conductance peak is observed in the transfer curves of 8- to 10-nm-wide zigzag GNRs, while it is absent in most armchair GNRs. Zigzag GNRs exhibit a small magnetic conductance, while armchair GNRs have much higher magnetic conductance values. This integrated lateral growth of edge-specific GNRs in h-BN provides a promising route to achieve intricate nanoscale circuits. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000571692500001 |
Publication Date |
2020-09-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1476-1122; 1476-4660 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
41.2 |
Times cited |
3 |
Open Access |
Not_Open_Access |
| Notes |
; H.W. and X.X. thank J.H. Edgar (Kansas State University, USA) for supplying the partial h-BN crystals. H. S. Wang, L. Chen and H. Wang thank M. Liu, X. Qiu and J. Pan from NCNT of China, F. Liou, H. Tsai, M. Crommie from UCB, USA, J. Xue and P. Yu from ShanghaiTech University and S. Wang from SJTU for nc-AFM measurement. H. S. Wang, L. Chen and H. Wang thank B. Sun and S. Li from Hunan University for the fusion of the STEM image and the electron energy loss spectroscopy mapping images. Funding: The work was partially supported by the National Key R&D program (Grant No. 2017YFF0206106), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), the National Science Foundation of China (Grant No. 51772317, 51302096, 61774040, 91964102), the Science and Technology Commission of Shanghai Municipality (Grant No. 16ZR1442700, 16ZR1402500 18511110700), Shanghai Rising-Star Program (A type) (Grant No.18QA1404800), the Hubei Provincial Natural Science Foundation of China (Grant No. ZRMS2017000370), China Postdoctoral Science Foundation (Grant No. 2017M621563, 2018T110415), and the Fundamental Research Funds of Wuhan City (No. 2016060101010075). C.L. acknowledges support from the European Union's Horizon 2020 research and innovation programme under the Marie Skodowska-Curie grants No. 656378 – Interfacial Reactions. T.J.P. acknowledges funding from European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie grant agreement no. 655760-DIGIPHASE. K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan and the CREST (JPMJCR15F3), JST. C.X.C. acknowledges financial support from the National Young 1000 Talent Plan of China and the National Key R&D Program of China (No. 2018YFA0703700). L.H. acknowledges financial support from the programme of China Scholarships Council (No. 201706160037). ; |
Approved |
Most recent IF: 41.2; 2020 IF: 39.737 |
| Call Number |
UA @ admin @ c:irua:171944 |
Serial |
6633 |
| Permanent link to this record |
| |
|
| |
| Author |
Bencs, L.; Horemans, B.; Buczyńska, A.J.; Deutsch, F.; Degraeuwe, B.; Van Poppel, M.; Van Grieken, R. |
| Title |
Seasonality of ship emission related atmospheric pollution over coastal and open waters of the North Sea |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Atmospheric Environment: X |
Abbreviated Journal |
|
| Volume |
7 |
Issue |
|
Pages |
100077-11 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The seasonal changes of a large set of atmospheric pollutants (i.e., gases, water-soluble aerosols, metallic/elemental components and black carbon (BC) content) have been studied over the southern bight of the North Sea (the Belgian Continental Shelf) and the English Channel during several marine sampling campaigns, carried out in 2010-2011. A coastal research station at De Haan, Belgium was concurrently used as a background air monitoring site. Size-segregated aerosols (PM1, PM2.5-1, PM10-2.5) were analyzed for particulate mass, elemental content and water-soluble (ionic) compounds, while the equivalent BC content in PM10 was monitored with an Aethalometer. The results clearly demonstrated that the aerosols originating from ship exhaust emissions contributed mostly to fine fraction (PM1), and to a lesser extent to medium-sized fraction (PM2.5-1), whereas components of sea spray and of mineral/soil origin were dominating in the medium-size and coarse aerosol fractions. Looking at seasonal differences, more ship emission related components occurred in the fine and medium-sized PM during winter. Mineral aerosol components were more apparent in coarse PM and especially during the cold season, increased levels were noted. Similarly, higher concentrations of marine fine PM were found during winter, likely due to more extensive ship emissions and/or calm weather conditions. Gaseous pollutants (e.g., HNO2, HNO3, HCl, SO2, NH3) originating from exhaust fumes of ocean-going ships mostly reached the maximum levels in the cold season as well, thus supporting the more intense formation of secondary aerosols. The seasonal trends of total (inorganic) ionic species sampled on the open sea and at the coastal station were usually similar to those of the corresponding PM masses, peaking in the cold season. Sea salt bound fine sulfate and nitrate peaked in spring or the cold season for marine areas, whereas for the coastal site they clearly reached the maximum in the cold season. Ammonium-bound nitrates and sulfates in each PM fraction reached their peak air levels in the cold season over marine sites. Similar seasonal trends could be observed for the coastal station. The general tendency of aerosol distribution over the study areas was independent of the sampling site: the higher the aerosol mass on the open sea with ship traffic, the higher the suspended particulate mass sampled at the coast. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000571429900007 |
Publication Date |
2020-05-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2590-1621 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
; The participating researchers of this study gratefully acknowledge the funding from the Belgian Science Policy Office (BELSPO) under the SHIPFLUX project (assignation No.: SD/NS/07A). The researchers thank Jan Van Loock (UA), Andr.e Cattrijsse (VLIZ) and Frank Broucke (VLIZ) for their help with the logistics, sampling and organization of the field/marine studies and Francisco (Tjess) Hernandez (VLIZ) for his help in getting access to the weather data. The participants also want to express their sincere thanks to the crew of R/V Belgica for their help and cooperation in the marine expeditions. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:171924 |
Serial |
6599 |
| Permanent link to this record |
| |
|
| |
| Author |
Sánchez-Iglesias, A.; Zhuo, X.; Albrecht, W.; Bals, S.; Liz-Marzán, L.M. |
| Title |
Tuning Size and Seed Position in Small Silver Nanorods |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
ACS materials letters |
Abbreviated Journal |
ACS Materials Lett. |
| Volume |
2 |
Issue |
9 |
Pages |
1246-1250 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000571390700022 |
Publication Date |
2020-09-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2639-4979 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
9 |
Open Access |
OpenAccess |
| Notes |
Financial support is acknowledged from the European Commission under the Horizon 2020 Programme, by means of Grant Agreement No. 731019 (EUSMI), the ERC Consolidator Grant (No. 815128) (REALNANO), and the ERC Advanced Grant (No. 787510) (4DbioSERS). W.A. acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA), under the EU’s Horizon 2020 program (Grant 797153, SOPMEN). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720).; sygma |
Approved |
Most recent IF: NA |
| Call Number |
EMAT @ emat @c:irua:171980 |
Serial |
6439 |
| Permanent link to this record |
| |
|
| |
| Author |
Bigiani, L.; Gasparotto, A.; Maccato, C.; Sada, C.; Verbeeck, J.; Andreu, T.; Morante, J.R.; Barreca, D. |
| Title |
Dual improvement of beta-MnO₂ oxygen evolution electrocatalysts via combined substrate control and surface engineering |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Chemcatchem |
Abbreviated Journal |
Chemcatchem |
| Volume |
|
Issue |
|
Pages |
1-10 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The development of catalysts with high intrinsic activity towards the oxygen evolution reaction (OER) plays a critical role in sustainable energy conversion and storage. Herein, we report on the development of efficient (photo)electrocatalysts based on functionalized MnO(2)systems. Specifically,beta-MnO(2)nanostructures grown by plasma enhanced-chemical vapor deposition on fluorine-doped tin oxide (FTO) or Ni foams were decorated with Co(3)O(4)or Fe(2)O(3)nanoparticles by radio frequency sputtering. Upon functionalization, FTO-supported materials yielded a performance increase with respect to bare MnO2, with current densities at 1.65 Vvs. the reversible hydrogen electrode (RHE) up to 3.0 and 3.5 mA/cm(2)in the dark and under simulated sunlight, respectively. On the other hand, the use of highly porous and conductive Ni foam substrates enabled to maximize cooperative interfacial effects between catalyst components. The best performing Fe2O3/MnO(2)system provided a current density of 17.9 mA/cm(2)at 1.65 Vvs. RHE, an overpotential as low as 390 mV, and a Tafel slope of 69 mV/decade under dark conditions, comparing favorably with IrO(2)and RuO(2)benchmarks. Overall, the control of beta-MnO2/substrate interactions and the simultaneous surface property engineering pave the way to an efficient energy generation from abundant natural resources. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000571229000001 |
Publication Date |
2020-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1867-3880; 1867-3899 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.5 |
Times cited |
5 |
Open Access |
Not_Open_Access |
| Notes |
; This work has been financially supported by Padova University DOR 2017-2019, P-DiSC #03BIRD2016-UNIPD and #03BIRD2018-UNIPD projects. A.G. acknowledges AMGA Foundation and INSTM Consortium. J.V. gratefully acknowledges funding from the GOA project “Solarpaint” of the University of Antwerp and the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717-ESTEEM3. ; esteem3TA; esteem3reported |
Approved |
Most recent IF: 4.5; 2020 IF: 4.803 |
| Call Number |
UA @ admin @ c:irua:171949 |
Serial |
6493 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Van Nguyen, C.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
| Title |
Oxygen vacancies in the single layer of Ti₂CO₂ MXene: effects of gating voltage, mechanical strain, and atomic impurities |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physica Status Solidi B-Basic Solid State Physics |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
|
Issue |
|
Pages |
2000343-2000349 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000571060800001 |
Publication Date |
2020-09-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.6 |
Times cited |
|
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 1.6; 2020 IF: 1.674 |
| Call Number |
UA @ admin @ c:irua:171948 |
Serial |
6576 |
| Permanent link to this record |
| |
|
| |
| Author |
Verheyen, C.; Silva, T.; Guerra, V.; Bogaerts, A. |
| Title |
The effect of H2O on the vibrational populations of CO2in a CO2/H2O microwave plasma: a kinetic modelling investigation |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
| Volume |
29 |
Issue |
9 |
Pages |
095009 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000570601300001 |
Publication Date |
2020-09-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.8 |
Times cited |
|
Open Access |
|
| Notes |
Fonds Wetenschappelijk Onderzoek, 1184820N ; Fundação para a Ciência e a Tecnologia, under projects UIDB/50010/2020 and ; This research was supported by FWO–PhD fellowshipaspirant, Grant 1184820N. VG and TS were partially supported by the Portuguese FCT, under projects UIDB/50010/2020 and UIDP/50010/2020 |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
| Call Number |
PLASMANT @ plasmant @c:irua:172011 |
Serial |
6433 |
| Permanent link to this record |
| |
|
| |
| Author |
Zhang, H.; Zhang, H.; Trenchev, G.; Li, X.; Wu, Y.; Bogaerts, A. |
| Title |
Multi-dimensional modelling of a magnetically stabilized gliding arc plasma in argon and CO2 |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
| Volume |
29 |
Issue |
4 |
Pages |
045019 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
This study focuses on a magnetically stabilized gliding arc (MGA) plasma. Two fully coupled flow-plasma models (in 3D and 2D) are presented. The 3D model is applied to compare the arc dynamics of the MGA with a traditional gas-driven gliding arc. The 2D model is used for a detailed parametric study on the effect of the external magnetic field. The results show that the relative velocity between the plasma and feed gas is generated due to the Lorentz force, which can increase the plasma-treated gas fraction. The magnetic field also helps to decrease the gas temperature by enhancing heat transfer and to increase the electron number density. This work shows the potential of an external magnetic field to control the gliding arc behavior, for enhanced gas conversion at low gas flow rates. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000570241800001 |
Publication Date |
2020-04-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.8 |
Times cited |
|
Open Access |
|
| Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; National Natural Science Foundation of China, 51706204 51707144 ; State Key Laboratory of Electrical Insulation and Power Equipment, EIPE19302 ; The authors acknowledge financial support from the Fund for Scientific Research—Flanders (FWO; Grant G.0383.16 N), National Natural Science Foundation of China under Grant Nos. 51706204, 51707144, and State Key Laboratory of Electrical Insulation and Power Equipment (EIPE19302). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and Universiteit Antwerpen. Finally, Hantian Zhang acknowledges financial support from the China Scholarship Council. |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
| Call Number |
PLASMANT @ plasmant @c:irua:169218 |
Serial |
6360 |
| Permanent link to this record |
| |
|
| |
| Author |
van ‘t Veer, K.; Reniers, F.; Bogaerts, A. |
| Title |
Zero-dimensional modeling of unpacked and packed bed dielectric barrier discharges: the role of vibrational kinetics in ammonia synthesis |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
| Volume |
29 |
Issue |
4 |
Pages |
045020 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We present a zero-dimensional plasma kinetics model, including both surface and gas phase kinetics, to determine the role of vibrationally excited states in plasma-catalytic ammonia synthesis. We defined a new method to systematically capture the conditions of dielectric barrier discharges (DBDs), including those found in packed bed DBDs. We included the spatial and temporal nature of such discharges by special consideration of the number of micro-discharges in the model. We introduce a parameter that assigns only a part of the plasma power to the microdischarges, to scale the model conditions from filamentary to uniform plasma. Because of the spatial and temporal behaviour of the micro-discharges, not all micro-discharges occurring in the plasma reactor during a certain gas residence time are affecting the molecules. The fraction of power considered in the model ranges from 0.005 %, for filamentary plasma, to 100 %, for uniform plasma. If vibrational excitation is included in the plasma chemistry, these different conditions, however, yield an ammonia density that is only varying within one order of magnitude. At only 0.05 % of the power put into the uniform plasma component, a model neglecting vibrational excitation clearly does not result in adequate amounts of ammonia. Thus, our new model, which accounts for the concept in which not all the power is deposited by the micro-discharges, but some part may also be distributed in between them, suggests that vibrational kinetic processes are really important in (packed bed) DBDs. Indeed, vibrational excitation takes place in both the uniform plasma between the micro-discharges and in the strong micro-discharges, and is responsible for an increased N2 dissociation rate. This is shown here for plasma-catalytic ammonia synthesis, but might also be valid for other gas conversion applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000570241500001 |
Publication Date |
2020-04-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.8 |
Times cited |
|
Open Access |
|
| Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Dr. Fatme Jardali for the discussions on plasma kinetic modelling and Dr. Jungmi Hong and Dr. Anthony B. Murphy for their aid in the calculation of the diffusion coefficients. |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
| Call Number |
PLASMANT @ plasmant @c:irua:168097 |
Serial |
6359 |
| Permanent link to this record |
| |
|
| |
| Author |
Annys, S.; Van Passel, S.; Dessein, J.; Ghebreyohannes, T.; Adgo, E.; Nyssen, J. |
| Title |
Small-scale irrigation expansion along the dam-regulated Tekeze River in Northern Ethiopia |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
International Journal Of Water Resources Development |
Abbreviated Journal |
Int J Water Resour D |
| Volume |
|
Issue |
|
Pages |
1-22 |
| Keywords |
A1 Journal article; Engineering Management (ENM) |
| Abstract |
Based on extensive field information, farmer-led small-scale irrigation systems along the dam-regulated Tekeze River is investigated and the likelihood of future irrigation expansion within the area with modelled potential is discussed, considering facilitating and hampering factors. Due to dam-induced hydrologic alterations, downstream socio-ecological systems have strongly transformed as the irrigated area has quadrupled and the post-dam potential for perennial crop cultivation has attracted numerous migrant investors to the area, inducing inequalities but also providing opportunities. Future dam construction should involve tailored policy interventions to facilitate irrigation expansion, while safeguarding equal and sustainable access to water and land. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000569995600001 |
Publication Date |
2020-09-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0790-0627 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.1 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.1; 2020 IF: 2.088 |
| Call Number |
UA @ admin @ c:irua:171952 |
Serial |
6943 |
| Permanent link to this record |
| |
|
| |
| Author |
Liu, F.; Meng, J.; Xia, F.; Liu, Z.; Peng, H.; Sun, C.; Xu, L.; Van Tendeloo, G.; Mai, L.; Wu, J. |
| Title |
Origin of the extra capacity in nitrogen-doped porous carbon nanofibers for high-performance potassium ion batteries |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
| Volume |
8 |
Issue |
35 |
Pages |
18079-18086 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
While graphite has limited capacity as an anode material for potassium-ion batteries, nitrogen-doped carbon materials are more promising as extra capacity can usually be produced. However, the mechanism behind the origin of the extra capacity remains largely unclear. Here, the potassium storage mechanisms have been systematically studied in freestanding and porous N-doped carbon nanofibers with an additional similar to 100 mA h g(-1)discharge capacity at 0.1 A g(-1). The extra capacity is generated in the whole voltage window range from 0.01 to 2 V, which corresponds to both surface/interface K-ion absorptions due to the pyridinic N and pyrrolic N induced atomic vacancies and layer-by-layer intercalation due to the effects of graphitic N. As revealed by transmission electron microscopy, the N-doped samples have a clear and enhanced K-intercalation reaction. Theoretical calculations confirmed that the micropores with pyridinic N and pyrrolic N provide extra sites to form bonds with K, resulting in the extra capacity at high voltage. The chemical absorption of K-ions occurring inside the defective graphitic layer will prompt fast diffusion of K-ions and full realization of the intercalation capacity at low voltage. The approach of preparing N-doped carbon-based materials and the mechanism revealed by this work provide directions for the development of advanced materials for efficient energy storage. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000569873400015 |
Publication Date |
2020-08-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
2 |
Open Access |
OpenAccess |
| Notes |
; F. Liu and J. S. Meng contributed equally to this work. This work was supported by the National Natural Science Foundation of China (51832004 and 51521001), the National Key Research and Development Program of China (2016YFA0202603), and the Natural Science Foundation of Hubei Province (2019CFA001). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX, 2020III002GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:172741 |
Serial |
6573 |
| Permanent link to this record |
| |
|
| |
| Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
| Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
|
| Volume |
2 |
Issue |
3 |
Pages |
032006 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000569868600001 |
Publication Date |
2020-07-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2515-7655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.9 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 6.9; 2020 IF: NA |
| Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
| Permanent link to this record |
| |
|
| |
| Author |
Wuyts, W.; Marin, J.; Brusselaers, J.; Vrancken, K. |
| Title |
Circular economy as a COVID-19 cure? |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
| Volume |
162 |
Issue |
|
Pages |
105016-2 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000569614800012 |
Publication Date |
2020-06-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.2 |
Times cited |
3 |
Open Access |
|
| Notes |
; Part of this work was financially supported by the Research Foundation – Flanders (FWO), Belgium and the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan. We want to thank Lynne Stearman Falick and the editor for proofreading and providing comments on previous drafts. ; |
Approved |
Most recent IF: 13.2; 2020 IF: 3.313 |
| Call Number |
UA @ admin @ c:irua:171912 |
Serial |
6469 |
| Permanent link to this record |
| |
|
| |
| Author |
Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H. |
| Title |
Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
| Volume |
161 |
Issue |
|
Pages |
104925-16 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
In a circular economy (CE), materials, components and products should be kept at the highest level of functionality, while phenomena like dilution, mixing and contamination, often referred to as the loss of resources, should be avoided. One method that can assess the performance of systems to concentrate or avoid dilution of resources is Statistical Entropy Analysis (SEA). Up till now, the method has been applied on the substance level (elements and compounds) only, but showed its applicability to various scales and a variety of systems. Further development of the method allowed to consider information on the product, component and material levels, which makes the method applicable to different combinations of CE strategies, both destructive (e.g. recycling) and non-destructive (e.g. reuse). The method is demonstrated on a simplified vehicle life-cycle, which is modeled through four component groups and six materials. It shows that the method allows to evaluate different CE strategies and identify critical stages which lead to the most severe resource and functionality losses. Based on the methods results, it is possible to determine a perfect circularity reference level, representing a system state that preserves functionality and avoids resource losses. The introduction of a circularity reference level enables the establishment of a framework for resource effectiveness in which diluting and concentrating effects of activities (e.g. sorting) are quantified. The distance of a system to an ideal circular state determines the deviation from a resource-effective system that maintains the original product functionality over a maximum period of time, with minimal efforts. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000569610400032 |
Publication Date |
2020-06-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.2 |
Times cited |
|
Open Access |
|
| Notes |
; The authors would like to acknowledge the support of Prof. David Laner for his valuable inputs, as well as the financial support of Vito (Flemish Institute for Technological Research) and Altstoff Recycling Austria AG (ARA). ; |
Approved |
Most recent IF: 13.2; 2020 IF: 3.313 |
| Call Number |
UA @ admin @ c:irua:171925 |
Serial |
6512 |
| Permanent link to this record |
| |
|
| |
| Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
| Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
| Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000569375400061 |
Publication Date |
2020-08-10 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.7 |
Times cited |
24 |
Open Access |
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| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
| Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
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| Author |
Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R. |
| Title |
Topological energy barrier for skyrmion lattice formation in MnSi |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
10 |
Pages |
104416-104419 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV. |
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Place of Publication |
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Editor |
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Wos |
000568994800005 |
Publication Date |
2020-09-14 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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| Notes |
; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:171959 |
Serial |
6631 |
| Permanent link to this record |
