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Author  |
Milagres de Oliveira, T. |
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Title |
Three-dimensional characterisation of nanomaterials : from model-like systems to real nanostructures |
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Doctoral thesis |
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Year |
2020 |
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230 p. |
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Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170020 |
Serial |
6627 |
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Author |
Milagres de Oliveira, T.; Albrecht, W.; González-Rubio, G.; Altantzis, T.; Lobato Hoyos, I.P.; Béché, A.; Van Aert, S.; Guerrero-Martínez, A.; Liz-Marzán, L.M.; Bals, S. |
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Title |
3D Characterization and Plasmon Mapping of Gold Nanorods Welded by Femtosecond Laser Irradiation |
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A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
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Pages |
acsnano.0c02610 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
Ultrafast laser irradiation can induce morphological and structural changes in plasmonic nanoparticles. Gold nanorods (Au NRs), in particular, can be welded together upon irradiation with femtosecond laser pulses, leading to dimers and trimers through the formation of necks between individual nanorods. We used electron tomography to determine the 3D (atomic) structure at such necks for representative welding geometries and to characterize the induced defects. The spatial distribution of localized surface plasmon modes for different welding configurations was assessed by electron energy loss spectroscopy. Additionally, we were able to directly compare the plasmon line width of single-crystalline and welded Au NRs with single defects at the same resonance energy, thus making a direct link between the structural and plasmonic properties. In this manner, we show that the occurrence of (single) defects results in significant plasmon broadening. |
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000586793400016 |
Publication Date |
2020-08-19 |
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ISSN |
1936-0851 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
25 |
Open Access |
OpenAccess |
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Notes |
This project has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants #815128 – REALNANO and #770887 – PICOMETRICS). The authors gratefully acknowledge funding from the Research Foundation Flanders (FWO, Belgium) through project funding G.0381.16N and G.0267.18N. W.A. acknowledges an Individual Fellowship funded by the Marie 27 Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 797153, SOPMEN). G.G.-R. acknowledge receipt of FPI Fellowship from the Spanish MINECO. This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00 and MAT2017-86659-R) and the Madrid Regional Government (Grant P2018/NMT-4389). A.B. acknowledges funding from FWO project G093417N and from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720); Comunidad de Madrid, P2018/NMT-4389 ; Ministerio de Ciencia, Innovación y Universidades, MAT2017-86659-R RTI2018-095844-B-I00 ; Ministerio de Economía y Competitividad; H2020 Marie Sklodowska-Curie Actions, 797153 ; Fonds Wetenschappelijk Onderzoek, G.0267.18N G.0381.16N G093417N ; H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 770887 815128 ; Agencia Estatal de Investigación, Ministerio de Ciencia, Innovación y Universidades, MDM-2017-0720 ; sygma |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
EMAT @ emat @c:irua:172440 |
Serial |
6426 |
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Author |
Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. |
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Title |
Band flattening in buckled monolayer graphene |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
24 |
Pages |
245427 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. |
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000602844600007 |
Publication Date |
2020-12-28 |
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2469-9969; 2469-9950 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
11 |
Open Access |
OpenAccess |
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Notes |
; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:175021 |
Serial |
6684 |
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Author |
Mirzakhani, M.; Peeters, F.M.; Zarenia, M. |
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Title |
Circular quantum dots in twisted bilayer graphene |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
7 |
Pages |
075413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Within a tight-binding approach, we investigate the effect of twisting angle on the energy levels of circular bilayer graphene (BLG) quantum dots (QDs) in both the absence and presence of a perpendicular magnetic field. The QDs are defined by an infinite-mass potential, so that the specific edge effects are not present. In the absence of magnetic field (or when the magnetic length is larger than the moire length), we show that the low-energy states in twisted BLG QDs are completely affected by the formation of moire patterns, with a strong localization at AA-stacked regions. When magnetic field increases, the energy gap of an untwisted BLG QD closes with the edge states, localized at the boundaries between the AA- and AB-stacked spots in a twisted BLG QD. Our observation of the spatial localization of the electrons in twisted BLG QDs can be experimentally probed by low-bias scanning tunneling microscopy measurements. |
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Wos |
000512772200004 |
Publication Date |
2020-02-13 |
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2469-9969; 2469-9950 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
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Notes |
; We gratefully acknowledge discussions with I. Snyman. M.Z. acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG0205ER46203. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:166493 |
Serial |
6470 |
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Author |
Monico, L.; Cartechini, L.; Rosi, F.; Chieli, A.; Grazia, C.; De Meyer, S.; Nuyts, G.; Vanmeert, F.; Janssens, K.; Cotte, M.; De Nolf, W.; Falkenberg, G.; Sandu, I.C.A.; Tveit, E.S.; Mass, J.; De Freitas, R.P.; Romani, A.; Miliani, C. |
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Title |
Probing the chemistry of CdS paints in The Scream by in situ noninvasive spectroscopies and synchrotron radiation x-ray techniques |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Science Advances |
Abbreviated Journal |
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Volume |
6 |
Issue |
20 |
Pages |
eaay3514 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The degradation of cadmium sulfide (CdS)-based oil paints is a phenomenon potentially threatening the iconic painting The Scream (ca. 1910) by Edvard Munch (Munch Museum, Oslo) that is still poorly understood. Here, we provide evidence for the presence of cadmium sulfate and sulfites as alteration products of the original CdS-based paint and explore the external circumstances and internal factors causing this transformation. Macroscale in situ noninvasive spectroscopy studies of the painting in combination with synchrotron-radiation x-ray microspectroscopy investigations of a microsample and artificially aged mock-ups show that moisture and mobile chlorine compounds are key factors for promoting the oxidation of CdS, while light (photodegradation) plays a less important role. Furthermore, under exposure to humidity, parallel/secondary reactions involving dissolution, migration through the paint, and recrystallization of water-soluble phases of the paint are associated with the formation of cadmium sulfates. |
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000533573300009 |
Publication Date |
2020-05-16 |
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ISSN |
2375-2548 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.6 |
Times cited |
4 |
Open Access |
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Notes |
; The research was financially supported by the European research project IPERION-CH, funded by the European Commission, H2020-INFRAIA-2014-2015 (grant agreement no. 654028); the project AMIS, within the program Dipartimenti di Eccellenza 2018-2022 (funded by MIUR and University of Perugia); and the program “Ricerca di Base 2017” (funded by University of Perugia). S.D.M. and K.J. acknowledge the GOA Project SolarPaint from the University of Antwerp Research Council and projects G056619N and G054719N from FWO (Brussels). F.V. and K.J. acknowledge support from Interreg Project Smart*Light and thank BELSPO (Brussels) for financial support via FED-tWIN mandate PRF055. L.M. acknowledges the Erasmus+ program (Staff Mobility for training, A. Y. 2018 to 2019) of the European Commission. In situ noninvasive analyses were performed using the European MOLAB platform, which is financially supported by the European project IPERION-CH. For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiment nos. HG32, HG64, and HG95), DESY-P06 beamline, a member of the Helmholtz Association HGF (experiment nos. I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. ; |
Approved |
Most recent IF: 13.6; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:169519 |
Serial |
6585 |
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Author |
Monico, L.; Cotte, M.; Vanmeert, F.; Amidani, L.; Janssens, K.; Nuyts, G.; Garrevoet, J.; Falkenberg, G.; Glatzel, P.; Romani, A.; Miliani, C. |
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Title |
Damages induced by synchrotron radiation-based X-ray microanalysis in chrome yellow paints and related Cr-compounds : assessment, quantification, and mitigation strategies |
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A1 Journal article |
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Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
92 |
Issue |
20 |
Pages |
14164-14173 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Synchrotron radiation (SR)-based X-ray methods are powerful analytical tools for several purposes. They are widely used to probe the degradation mechanisms of inorganic artists' pigments in paintings, including chrome yellows (PbCr1-xSxO4; 0 <= x <= 0.8), a class of compounds often found in Van Gogh masterpieces. However, the high intensity and brightness of SR beams raise important issues regarding the potential damage inflicted on the analyzed samples. A thorough knowledge of the SR X-ray sensitivity of each class of pigment in the painting matrix is therefore required to find analytical strategies that seek to minimize the damage for preserving the integrity of the analyzed samples and to avoid data misinterpretation. Here, we employ a combination of Cr K-edge X-ray absorption near-edge structure spectroscopy, Cr-K-beta X-ray emission spectroscopy, and X-ray diffraction to monitor and quantify the effects of SR X-rays on the stability of chrome yellows and related Cr compounds and to define mitigation strategies. We found that the SR X-ray beam exposure induces changes in the oxidation state and local coordination environment of Cr ions and leads to a loss of the compound's crystalline structure. The extent of X-ray damage depends on some intrinsic properties of the samples (chemical composition of the pigment and the presence/absence and nature of the binder). It can be minimized by optimizing the overall fluence/dose released to the samples and by working in vacuum and under cryogenic conditions. |
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000584418100072 |
Publication Date |
2020-09-21 |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:174363 |
Serial |
7754 |
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Author |
Morales-Yánez, F.; Trashin, S.; Sariego, I.; Roucher, C.; Paredis, L.; Chico, M.; De Wael, K.; Muyldermans, S.; Cooper, P.; Polman, K. |
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Title |
Electrochemical detection of Toxocara canis excretory-secretory antigens in children from rural communities in Esmeraldas Province, Ecuador : association between active infection and high eosinophilia |
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A1 Journal article |
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Year |
2020 |
Publication |
Parasites & Vectors |
Abbreviated Journal |
Parasite Vector |
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Volume |
13 |
Issue |
1 |
Pages |
245-247 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Background The diagnosis of active Toxocara canis infections in humans is challenging. Larval stages of T. canis do not replicate in human tissues and disease may result from infection with a single T. canis larva. Recently, we developed a nanobody-based electrochemical magnetosensor assay with superior sensitivity to detect T. canis excretory-secretory (TES) antigens. Here, we evaluate the performance of the assay in children from an Ecuadorian birth cohort that followed children to five years of age. Methods Samples were selected based on the presence of peripheral blood eosinophilia and relative eosinophil counts. The samples were analyzed by the nanobody-based electrochemical magnetosensor assay, which utilizes a bivalent biotinylated nanobody as capturing agent on the surface of streptavidin pre-coated paramagnetic beads. Detection was performed by a different nanobody chemically labelled with horseradish peroxidase. Results Of 87 samples tested, 33 (38%) scored positive for TES antigen recognition by the electrochemical magnetosensor assay. The average concentration of TES antigen in serum was 2.1 ng/ml (SD = 1.1). The positive result in the electrochemical assay was associated with eosinophilia > 19% (P = 0.001). Parasitological data were available for 57 samples. There was no significant association between positivity by the electrochemical assay and the presence of other soil-transmitted helminth infections. Conclusions Our nanobody-based electrochemical assay provides highly sensitive quantification of TES antigens in serum and has potential as a valuable tool for the diagnosis of active human toxocariasis. |
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Wos |
000535618800003 |
Publication Date |
2020-05-12 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1756-3305 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
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Notes |
; This project was funded by the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO-Flanders), project No. G.0189.13N. The ECUAVIDA cohort was funded by the Wellcome Trust (grant 072405/Z/03/Z and 088862/Z/09/Z). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 3.08 |
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Call Number |
UA @ admin @ c:irua:168966 |
Serial |
6501 |
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Author |
Moro, G.; Barich, H.; Driesen, K.; Montiel, N.F.; Neven, L.; Mendonca, C.D.; Thiruvottriyur Shanmugam, S.; Daems, E.; De Wael, K. |
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Title |
Unlocking the full power of electrochemical fingerprinting for on-site sensing applications |
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A1 Journal article |
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Year |
2020 |
Publication |
Analytical And Bioanalytical Chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
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Pages |
1-14 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Electrochemical sensing for the semi-quantitative detection of biomarkers, drugs, environmental contaminants, food additives, etc. shows promising results in point-of-care diagnostics and on-site monitoring. More specifically, electrochemical fingerprint (EF)-based sensing strategies are considered an inviting approach for the on-site detection of low molecular weight molecules. The fast growth of electrochemical sensors requires defining the concept of direct electrochemical fingerprinting in sensing. The EF can be defined as the unique electrochemical signal or pattern, mostly recorded by voltammetric techniques, specific for a certain molecule that can be used for its quantitative or semi-quantitative identification in a given analytical context with specified circumstances. The performance of EF-based sensors can be enhanced by considering multiple features of the signal (i.e., oxidation or reduction patterns), in combination with statistical data analysis or sample pretreatments or by including electrode surface modifiers to enrich the EF. In this manuscript, some examples of EF-based sensors, strategies to improve their performances, and open challenges are discussed to unlock the full power of electrochemical fingerprinting for on-site sensing applications. |
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Wos |
000523396300002 |
Publication Date |
2020-04-04 |
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Edition |
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ISSN |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.3 |
Times cited |
3 |
Open Access |
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Notes |
; The presented review is the result of a concerted effort and fruitful discussions among enthusiastic, young, and (for the occasion) female researchers of the AXES research group, each of them with specific expertise and background, under the guidance of the corresponding author. The authors acknowledge FWO-Flanders, BOF-UA, IOF-UA, FAPESP and EU for funding. ; |
Approved |
Most recent IF: 4.3; 2020 IF: 3.431 |
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Call Number |
UA @ admin @ c:irua:168563 |
Serial |
6647 |
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Author |
Moro, G.; Bottari, F.; Liberi, S.; Covaceuszach, S.; Cassetta, A.; Angelini, A.; De Wael, K.; Moretto, L.M. |
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Title |
Covalent immobilization of delipidated human serum albumin on poly(pyrrole-2-carboxylic) acid film for the impedimetric detection of perfluorooctanoic acid |
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A1 Journal article |
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Year |
2020 |
Publication |
Bioelectrochemistry |
Abbreviated Journal |
Bioelectrochemistry |
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Volume |
134 |
Issue |
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Pages |
107540 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The immobilization of biomolecules at screen printed electrodes for biosensing applications is still an open challenge. To enrich the toolbox of bioelectrochemists, graphite screen printed electrodes (G-SPE) were modified with an electropolymerized film of pyrrole-2-carboxilic acid (Py-2-COOH), a pyrrole derivative rich in carboxylic acid functional groups. These functionalities are suitable for the covalent immobilization of biomolecular recognition layers. The electropolymerization was first optimized to obtain stable and conductive polymeric films, comparing two different electrolytes: sodium dodecyl sulphate (SDS) and sodium perchlorate. The G-SPE modified with Py-2-COOH in 0.1 M SDS solution showed the required properties and were further tested. A proof-of-concept study for the development of an impedimetric sensor for perfluorooctanoic acid (PFOA) was carried out using the delipidated human serum albumin (hSA) as bioreceptor. The data interpretation was supported by size exclusion chromatography and small-angle X-ray scattering (SEC-SAXS) analysis of the bioreceptor-target complex and the preliminary results suggest the possibility to further develop this biosensing strategy for toxicological and analytical studies. |
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000579727300004 |
Publication Date |
2020-04-27 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1567-5394 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5; 2020 IF: 3.346 |
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Call Number |
UA @ admin @ c:irua:172494 |
Serial |
6477 |
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Author |
Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X. |
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Title |
ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Materials today energy |
Abbreviated Journal |
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| |
Volume |
16 |
Issue |
|
Pages |
Unsp 100392-8 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems. |
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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 |
000539083500049 |
Publication Date |
2020-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2468-6069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.3 |
Times cited |
13 |
Open Access |
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Notes |
; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 9.3; 2020 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:169752 |
Serial |
6655 |
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| Permanent link to this record |
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Author |
Muhammad, S.; Wuyts, K.; Nuyts, G.; De Wael, K.; Samson, R. |
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| |
Title |
Characterization of epicuticular wax structures on leaves of urban plant species and its association with leaf wettability |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Urban Forestry & Urban Greening |
Abbreviated Journal |
Urban For Urban Gree |
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| |
Volume |
47 |
Issue |
47 |
Pages |
126557 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Epicuticular wax (EW) protects the plant’s integrity and acts as a barrier against biotic and abiotic stresses. The micro-structured three-dimensional EW’s and presence of leaf trichomes influence the wettability of a leaf surface. In this study, leaves of 96 perennial urban plant species were examined to determine an association between epicuticular wax structure (EWS) types and leaf wettability and investigate their seasonal variation. The EWS types were identified using Scanning Electron Microscopy (SEM), while leaf wettability was analyzed by measuring the drop contact angle (DCA) on both the abaxial and the adaxial sides of leaves collected from a common garden in June and September 2016. Four distinct EWS types namely thin film, platelets, crusts, and tubules were observed on leaves of investigated plant species in both June and September. The EWS types varied significantly between functional plant types and plant families in both June and September. In June, the abaxial DCA ranged from 56° to 147°, and the adaxial DCA ranged from 56° to 136°. In September, the abaxial DCA ranged from 54° to 130°, and the adaxial DCA ranged from 51° to 125°. The effect of time, leaf side, and EWS type on leaf wettability were significant. Plant species which showed a change in EWS type or clustering from June to September did not show a more pronounced reduction in DCA compared to those species which exhibited a constant EWS type. Findings from our study illustrate that DCA is not a good indicator in determining the different EWS types due to overlapping DCA intervals between the identified EWS types. However, the identified EWS types remained fairly stable throughout the in-leaf season and do not require repeated measurements for characterization. |
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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 |
000508389000028 |
Publication Date |
2019-12-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1618-8667 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.4 |
Times cited |
5 |
Open Access |
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Notes |
; The research was funded by the Ontario Student Assistance Program (OSAP # 15103399). The SEM equipment was funded by FWO/Hercules. The authors acknowledge the help of the ENdEMIC group involved in the upkeep of the experimental site. The authors would like to thank the anonymous reviewers for their critical comments and constructive suggestions in improving the quality of the article. ; |
Approved |
Most recent IF: 6.4; 2020 IF: 2.113 |
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| |
Call Number |
UA @ admin @ c:irua:164906 |
Serial |
5504 |
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Author |
Mulder, J.T.; Kirkwood, N.; De Trizio, L.; Li, C.; Bals, S.; Manna, L.; Houtepen, A.J. |
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Title |
Developing lattice matched ZnMgSe shells on InZnP quantum dots for phosphor applications |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
ACS applied nano materials |
Abbreviated Journal |
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|
| |
Volume |
3 |
Issue |
4 |
Pages |
3859-3867 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Indium phosphide quantum dots (QDs) have drawn attention as alternatives to cadmium- and lead-based QDs that are currently used as phosphors in lamps and displays. The main drawbacks of InP QDs are, in general, a lower photoluminescence quantum yield (PLQY), a decreased color purity, and poor chemical stability. In this research, we attempted to increase the PLQY and stability of indium phosphide QDs by developing lattice matched InP/MgSe core-shell nanoheterostructures. The choice of MgSe comes from the fact that, in theory, it has a near-perfect lattice match with InP, provided MgSe is grown in the zinc blende crystal structure, which can be achieved by alloying with zinc. To retain lattice matching, we used Zn in both the core and shell and we fabricated InZnP/ZnxMg1-xSe core/shell QDs. To identify the most suitable conditions for the shell growth, we first developed a synthesis route to ZnxMg1-xSe nanocrystals (NCs) wherein Mg is effectively incorporated. Our optimized procedure was employed for the successful growth of ZnxMg1-xSe shells around In(Zn)P QDs. The corresponding core/ shell systems exhibit PLQYs higher than those of the starting In(Zn)P QDs and, more importantly, a higher color purity upon increasing the Mg content. The results are discussed in the context of a reduced density of interface states upon using better lattice matched ZnxMg1-xSe shells. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000529206200076 |
Publication Date |
2020-03-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2574-0970 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.9 |
Times cited |
22 |
Open Access |
OpenAccess |
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Notes |
; This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 766900 (testing the large-scale limit of quantum mechanics). A.J.H. acknowledges support from the European Research Council Horizon 2020 ERC Grant Agreement No. 678004 (Doping on Demand). This research is supported by the Dutch Technology Foundation TTW, which is part of The Netherlands Organization for Scientific Research (NWO) and which is partly funded by Ministry of Economic Affairs. The authors thank Wiel Evers for performing the TEM imaging and the EDX analysis. The authors also thank Lea Pasquale and Mirko Prato for their help with performing and analyzing the XPS measurements and Filippo Drago for the ICP measurements. ; |
Approved |
Most recent IF: 5.9; 2020 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:169563 |
Serial |
6482 |
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| Permanent link to this record |
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Author |
Muys, M.; Papini, G.; Spiller, M.; Sakarika, M.; Schwaiger, B.; Lesueur, C.; Vermeir, P.; Vlaeminck, S.E. |
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Title |
Dried aerobic heterotrophic bacteria from treatment of food and beverage effluents: Screening of correlations between operation parameters and microbial protein quality |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
307 |
Issue |
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Pages |
123242-11 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000528857700051 |
Publication Date |
2020-03-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
1 |
Open Access |
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Notes |
; The authors kindly thank (i) i-Cleantech Flanders MIP (Milieu-innovatieplatform) for financial support through the MicroNOD project (Microbial Nutrients on Demand), (ii) Erik Fransen (StatUA) for the helpful advice on the statistical analysis, and (iii) Ilse De Leersnyder and Diederik Leenknecht for assistance with the EAA analysis. ; |
Approved |
Most recent IF: 11.4; 2020 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:169452 |
Serial |
6491 |
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| Permanent link to this record |
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Author |
Nakhaee, M. |
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Title |
Tight-binding model for two-dimensional materials |
Type |
Doctoral thesis |
| |
Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
139 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Abstract |
abstract not available |
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Wos |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:166134 |
Serial |
8671 |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Place of Publication |
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Language |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
14 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Machine learning approach to constructing tight binding models for solids with application to BiTeCl |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
128 |
Issue |
21 |
Pages |
215107 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000597311900001 |
Publication Date |
2020-12-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
2 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:174380 |
Serial |
6691 |
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Author |
Nematollahi, P. |
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Title |
Density functional theory calculations for understanding gas conversion reactions on single metal atom embedded carbon-based nanocatalysts |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
173 p. |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169310 |
Serial |
6481 |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Catalysis A-General |
Abbreviated Journal |
Appl Catal A-Gen |
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Volume |
602 |
Issue |
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Pages |
117716-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices. |
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Wos |
000554006800046 |
Publication Date |
2020-06-27 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-860x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
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Notes |
; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ; |
Approved |
Most recent IF: 5.5; 2020 IF: 4.339 |
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Call Number |
UA @ admin @ c:irua:171219 |
Serial |
6485 |
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Author |
Newsome, G.A.; Kavich, G.; Alvarez-Martin, A. |
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Title |
Interface for reproducible, multishot direct analysis of solid-phase microextraction samples |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
92 |
Issue |
6 |
Pages |
4182-4186 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
An enclosed interface that joins a direct analysis in real time (DART) probe, solid-phase microextraction (SPME) fiber, and the inlet of a high-resolution mass spectrometer is described. Unlike other systems to couple SPME sampling to ambient mass spectrometry, the interface is able to perform discrete analyses on different areas of a single SPME fiber device for up to three technical replicate measurements of one sampling event. Inlet flow speed and desorption temperature are optimized, and reproducibility is demonstrated between replicate analyses on the same derivatized SPME fiber and with sequential fiber sampling events, yielding analyte measurement center of variance (CV) from 3 to 6%. Conditioning is also performed with the enclosed DART. The interface is a straightforward addition to commercially available technologies, and machine diagrams for custom components operated with SPME/DART/MS equipment are included. |
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Place of Publication |
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Wos |
000526563900004 |
Publication Date |
2020-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:181926 |
Serial |
8113 |
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Author |
Nguyen, H.T.T.; Obeid, M.M.; Bafekry, A.; Idrees, M.; Vu, T.V.; Phuc, H., V; Hieu, N.N.; Le Hoa, T.; Amin, B.; Nguyen, C., V |
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Title |
Interfacial characteristics, Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
7 |
Pages |
075414-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate the interfacial characteristics, Schottky contact, and optical performance of graphene/Ga2SSe van der Waals (vdW) heterostructure using first-principles calculations. The effects of stacking patterns, electric gating, and interlayer coupling on the interfacial properties of graphene/Ga2SSe heterostructures are also examined. Our results demonstrate that the Dirac cone of graphene is well preserved at the F point in all stacking patterns due to the weak vdW interactions, which keep the heterostructures feasible such that they can be obtained in further experiments. Moreover, depending on the stacking patterns, a small band gap of about 13-17 meV opens in graphene and has a high carrier mobility, indicating that the graphene/Ga2SSe heterostructures are potential candidates for future high-speed nanoelectronic applications. In the ground state, the graphene/Ga2SSe heterostructures form an n-type Schottky contact. The transformation from an n-type to a p-type Schottky contact or to an Ohmic contact can be forced by electric gating or by varying the interlayer coupling. Our findings could provide physical guidance for designing controllable Schottky nanodevices with high electronic and optical performances. |
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Wos |
000557294500006 |
Publication Date |
2020-08-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
12 |
Open Access |
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Notes |
; This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2019.05. The authors declare that there are no conflicts of interest regarding the publication of this paper. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:171163 |
Serial |
6549 |
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| Permanent link to this record |
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Author |
Nicolas-Boluda, A.; Yang, Z.; Dobryden, I.; Carn, F.; Winckelmans, N.; Pechoux, C.; Bonville, P.; Bals, S.; Claesson, P.M.; Gazeau, F.; Pileni, M.P. |
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Title |
Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
30 |
Issue |
40 |
Pages |
2004274-15 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs. |
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Wos |
000559913300001 |
Publication Date |
2020-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
11 |
Open Access |
Not_Open_Access |
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Notes |
; F.G. and M.P.P. contributed equally to this work. Dr. J. Teixeira from Laboratoire Leon Brillouin CEA Saclay is thanked for fruitful discussions on SAXS measurement. Dr. J.M. Guinier is thanked for cryoTEM experiments. A.N.-B. received a Ph.D. fellowship from the Institute thematique multi-organismes (ITMO) Cancer and the doctoral school Frontieres du Vivant (FdV)-Programme Bettencourt and the Fondation ARC pour la recherche sur le cancer. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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| |
Call Number |
UA @ admin @ c:irua:171145 |
Serial |
6551 |
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| Permanent link to this record |
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Author |
Nord, M.; Webster, R.W.H.; Paton, K.A.; McVitie, S.; McGrouther, D.; MacLaren, I.; Paterson, G.W. |
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Title |
Fast pixelated detectors in scanning transmission electron microscopy. Part I: data acquisition, live processing, and storage |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
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| |
Volume |
26 |
Issue |
4 |
Pages |
Pii S1431927620001713-666 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The use of fast pixelated detectors and direct electron detection technology is revolutionizing many aspects of scanning transmission electron microscopy (STEM). The widespread adoption of these new technologies is impeded by the technical challenges associated with them. These include issues related to hardware control, and the acquisition, real-time processing and visualization, and storage of data from such detectors. We discuss these problems and present software solutions for them, with a view to making the benefits of new detectors in the context of STEM more accessible. Throughout, we provide examples of the application of the technologies presented, using data from a Medipix3 direct electron detector. Most of our software are available under an open source licence, permitting transparency of the implemented algorithms, and allowing the community to freely use and further improve upon them. |
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Language |
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Wos |
000555537900004 |
Publication Date |
2020-07-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1431-9276 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.8 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
; The performance of this work was mainly supported by the 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. The studentship of R.W.H.W. was supported by the EPSRC Doctoral Training Partnership grant no. EP/N509668/1. S.McV. was supported by EPSRC grant no. EP/M024423/1. I.M. was 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. D.McG. was also supported by EPSRC grant no. EP/M009963/1. As an inventor of intellectual property related to the MERLIN detector hardware, he is a beneficiary of the license agreement between the University of Glasgow and Quantum Detectors Ltd. 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 |
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| |
Call Number |
UA @ admin @ c:irua:171185 |
Serial |
6518 |
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| Permanent link to this record |
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Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
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Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
534 |
Issue |
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Pages |
147607 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
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Wos |
000582367700045 |
Publication Date |
2020-08-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
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| Permanent link to this record |
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Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
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Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
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Wos |
000549894000018 |
Publication Date |
2020-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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Author |
Odin, G.P.; Belhadj, O.; Vanmeert, F.; Janssens, K.; Wattiaux, A.; Francois, A.; Rouchon, V. |
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Title |
Study of the influence of water and oxygen on the morphology and chemistry of pyritized lignite: Implications for the development of a preventive drying protocol |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Cultural Heritage |
Abbreviated Journal |
J Cult Herit |
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Volume |
42 |
Issue |
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Pages |
117-130 |
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Keywords |
A1 Journal article; Art; History; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Lignite constitutes a unique testimony of past diversity and evolution of land plants. This material, usually waterlogged, is particularly difficult to dry because of its mechanical sensitivity to moisture changes. In addition, lignite may contain organic and inorganic sulfides, which are susceptible to oxidation once excavated. As a result, the conservation of lignite is particularly complicated and lignite remains scarce in paleobotanical collections. We experimentally test different drying protocols on waterlogged pyritized lignite, while documenting the respective role of water and oxygen on their morphology and chemistry. The results reveal that inorganic sulfides (pyrite) are more prone to oxidation than organic sulfides (thioethers). Critically, water is the main factor responsible for this oxidation, provoking sulfate efflorescence when samples are further exposed to oxygen. On the other hand, an abrupt removal of water provokes significant mechanical damage while sulfur remains mostly present as reduced compounds. The control of water and oxygen exchanges is thus critical for conserving lignite without physical damage and efflorescence. We successfully achieved this by storing the samples in hermetically sealed plastic bags made of semi-permeable films, which slowly release humidity while allowing a gradual influx of oxygen. We advise curators to quickly handle lignite once removed from its waterlogged environment because of the fast kinetics of oxidation, and to choose a drying protocol according to the purpose of the lignite treated. Finally, once dried, we advise to store the lignite in an anhydrous environment. (C) 2019 Elsevier Masson SAS. All rights reserved. |
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Place of Publication |
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Wos |
000525864000013 |
Publication Date |
2019-09-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1296-2074 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.1 |
Times cited |
|
Open Access |
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Notes |
; This research was funded by a doctoral school grant from the Museum National d'Histoire Naturelle (Paris, France) and a post-doctoral grant from SU (Paris, France; Convergence program, ACOPAL project). We thank SOLEIL for provision of synchrotron radiation facilities (proposals 20130462and 0110189). We are grateful to Ronan Allain, Renaud Vacant and Dario de Franceschi for access to excavation sites and fruitful discussions, to the LUCIA beamline staff (D.Vantelon, N.Trcera, P.Lagarde, A.-M.Flank) and the AGLAE team (Quentin Lemasson, Brice Moignard, Claire Pacheco and Laurent Pichon) for support during allocated beamtime. We acknowledge the ICMCB (Bordeaux, France) and the ISA (Villeurbanne, France) for elemental quantifications. Finally, we thank two anonymous reviewers who helped to improve a previous version of the manuscript. ; |
Approved |
Most recent IF: 3.1; 2020 IF: 1.838 |
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Call Number |
UA @ admin @ c:irua:168651 |
Serial |
6619 |
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Author |
Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. |
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Title |
How do nitrated lipids affect the properties of phospholipid membranes? |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Archives Of Biochemistry And Biophysics |
Abbreviated Journal |
Arch Biochem Biophys |
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Volume |
695 |
Issue |
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Pages |
108548 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phospholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies. |
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Wos |
000594173400010 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-9861 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
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Notes |
CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 3.9; 2020 IF: 3.165 |
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Call Number |
PLASMANT @ plasmant @c:irua:173861 |
Serial |
6440 |
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Author |
Osca, J.; Sorée, B. |
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Title |
Skyrmion spin transfer torque due to current confined in a nanowire |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
12 |
Pages |
125436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000573775300004 |
Publication Date |
2020-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:172727 |
Serial |
6604 |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
493 |
Issue |
493 |
Pages |
165668 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
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Wos |
000486397800003 |
Publication Date |
2019-08-03 |
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Series Editor |
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Edition |
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ISSN |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
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Author |
Pacquets, L.; Irtem, E.; Neukermans, S.; Daems, N.; Bals, S.; Breugelmans, T. |
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Title |
Size-controlled electrodeposition of Cu nanoparticles on gas diffusion electrodes in methanesulfonic acid solution |
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A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Electrochemistry |
Abbreviated Journal |
J Appl Electrochem |
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Volume |
51 |
Issue |
2 |
Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
In this paper electrodeposition is used to obtain Cu nanoparticles, as it allows good control over particle size and distribution. These Cu particles were deposited onto a gas diffusion electrode which increased the resulting surface area. Prior to deposition, the surface was pre-treated with NaOH, HNO3, MQ and TX100 to investigate the influence on the electrodeposition of Cu on the gas diffusion electrode (GDE). When using HNO3, the smallest particles with the most homogeneous distribution and high particle roughness were obtained. Once the optimal substrate was determined, we further demonstrated that by altering the electrodeposition parameters, the particle size and density could be tuned. On the one hand, increasing the nucleation potential led to a higher particle density resulting in smaller particles because of an increased competition between particles. Finally, the Cu particle size increased when applying a greater growth charge and growth potential. This fundamental study thus opens up a path towards the synthesis of supported Cu materials with increased surface areas, which is interesting from a catalytic point of view. Larger surface areas are generally correlated with a better catalyst performance and thus higher product yields. This research can contributed in obtaining new insides into the deposition of metallic nanoparticles on rough surfaces. [GRAPHICS] . |
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Wos |
000568651000001 |
Publication Date |
2020-09-12 |
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ISSN |
0021-891x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.9 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
; L. Pacquets was supported through a PhD fellowship strategic basic research (1S56918N) of the Research Foundation-Flanders (FWO). N. Daems was supported through a postdoctoral fellowship (12Y3919N-ND) of the Research Foundation-Flanders (FWO). S. Neukermans was supported through an FWO project grant (G093317N). This research was financed by the research counsel of the university of Antwerp (BOF-GOA 33928). The authors recognize the contribution of Thomas Kenis for analytical validation and methodology. ; |
Approved |
Most recent IF: 2.9; 2020 IF: 2.235 |
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Call Number |
UA @ admin @ c:irua:171588 |
Serial |
6603 |
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Author |
Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H. |
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Title |
Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
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Volume |
161 |
Issue |
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Pages |
104925-16 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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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. |
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Wos |
000569610400032 |
Publication Date |
2020-06-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-3449 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.2 |
Times cited |
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Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:171925 |
Serial |
6512 |
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| Permanent link to this record |
