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Author | Verheyen, E.; Jo, C.; Kurttepeli, M.; Vanbutsele, G.; Gobechiya, E.; Korányi, T.I.; Bals, S.; Van Tendeloo, G.; Ryoo, R.; Kirschhock, C.E.A.; Martens, J.A.; | ||||
Title | Molecular shape-selectivity of MFI zeolite nanosheets in n-decane isomerization and hydrocracking | Type | A1 Journal article | ||
Year | 2013 | Publication | Journal of catalysis | Abbreviated Journal | J Catal |
Volume | 300 | Issue | Pages | 70-80 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | MFI zeolite nanosheets with thickness of 2 and 8 nm were synthesized, transformed into bifunctional catalysts by loading with platinum and tested in n-decane isomerization and hydrocracking. Detailed analysis of skeletal isomers and hydrocracked products revealed that the MFI nanosheets display transition-state shape-selectivity similar to bulk MFI zeolite crystals. The suppressed formation of bulky skeletal isomers and C5 cracking products are observed both in the nanosheets and the bulk crystals grown in three dimensions. This is typical for restricted transition-state shape-selectivity, characteristic for the MFI type pores. It is a first clear example of transition-state shape-selectivity inside a zeolitic nanosheet. Owing to the short diffusion path across the sheets, expression of diffusion-based discrimination of reaction products in the MFI nanosheets was limited. The 2-methylnonane formation among monobranched C10 isomers and 2,7-dimethyloctane among dibranched C10 isomers, which in MFI zeolite are favored by product diffusion, was much less favored on the nanosheets compared to the reference bulk ZSM-5 material. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | San Diego, Calif. | Editor | ||
Language | Wos | 000317558000009 | Publication Date | 2013-02-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9517; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.844 | Times cited | 121 | Open Access | |
Notes | Methusalem; IAP; Countatoms | Approved | Most recent IF: 6.844; 2013 IF: 6.073 | ||
Call Number | UA @ lucian @ c:irua:106186 | Serial | 2181 | ||
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Author | Dams, M.; Drijkoningen, L.; Pauwels, B.; Van Tendeloo, G.; de Vos, D.E.; Jacobs, P.A. | ||||
Title | Pd-zeolites as heterogeneous catalysts in heck chemistry | Type | A1 Journal article | ||
Year | 2002 | Publication | Journal of catalysis | Abbreviated Journal | J Catal |
Volume | 209 | Issue | 1 | Pages | 225-236 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000176501100027 | Publication Date | 2002-10-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9517; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.844 | Times cited | 157 | Open Access | |
Notes | Approved | Most recent IF: 6.844; 2002 IF: 3.118 | |||
Call Number | UA @ lucian @ c:irua:54844 | Serial | 2567 | ||
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Author | Philippaerts, A.; Paulussen, S.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Poelman, H.; Bulut, M.; de Clippel, F.; Smeets, P.; Sels, B.; Jacobs, P. | ||||
Title | Selectivity in sorption and hydrogenation of methyl oleate and elaidate on MFI zeolites | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of catalysis | Abbreviated Journal | J Catal |
Volume | 270 | Issue | 1 | Pages | 172-184 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Different zeolites were tested for selective removal of methyl elaidate (trans isomer) from an equimolar mixture with methyl oleate (cis isomer). Sorption experiments of the geometric isomers show that only ZSM-5 samples with reduced Al content in the framework are able to discriminate among the bent cis and the linear trans fatty acid methyl esters. Hydrogenation experiments of equimolar methyl oleate and elaidate mixtures at low temperature (65 °C) and high hydrogen pressure (6.0 MPa), using Pt catalysts, confirm this result. Only with a Pt/NaZSM-5 catalyst outspoken selectivity for the hydrogenation of the trans isomer is obtained. In order to prepare a selective Pt/ZSM-5 catalyst, the influence of Pt addition (impregnation, ion-exchange and competitive ion-exchange) and Pt activation (different calcination and reduction temperatures) on the Pt-distribution and Pt particle size was investigated using SEM, bright-field and HR TEM, EDX, electron tomography, CO-chemisorption, XPS, XRD, and UVvis measurements. The best result in terms of hydrogenation activity and selectivity is obtained with a Pt/ZSM-5 catalyst, which is prepared via competitive ion-exchange, followed by slow calcination up to 350 °C under high O2 flow and a reduction up to 500 °C under H2. This preparation method leads to a Pt/ZSM-5 catalyst with the best Pt distribution and the smallest Pt clusters occluded in the zeolite structure. Finally, the influence of zeolite crystal size, morphology, and elemental composition of ZSM-5 on hydrogenation activity and selectivity was investigated in detail. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | San Diego, Calif. | Editor | ||
Language | Wos | 000275966100021 | Publication Date | 2010-01-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9517; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.844 | Times cited | 24 | Open Access | |
Notes | FWO; IAP-IV; Methusalem | Approved | Most recent IF: 6.844; 2010 IF: 5.415 | ||
Call Number | UA @ lucian @ c:irua:82435 | Serial | 2970 | ||
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Author | Leus, K.; Liu, Y.-Y.; Meledina, M.; Turner, S.; Van Tendeloo, G.; van der Voort, P. | ||||
Title | A MoVI grafted metal organic framework : synthesis, characterization and catalytic investigations | Type | A1 Journal article | ||
Year | 2014 | Publication | Journal of catalysis | Abbreviated Journal | J Catal |
Volume | 316 | Issue | Pages | 201-209 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We present the post-modification of a gallium based Metal Organic Framework, COMOC-4, with a Mo-complex. The resulting Mo@COMOC-4 was characterized by means of N2 sorption, XRPD, DRIFT, TGA, XRF, XPS and TEM analysis. The results demonstrate that even at high Mo-complex loadings on the framework, no aggregation or any Mo or Mo oxide species are formed. Moreover, the Mo@COMOC-4 was evaluated as a catalyst in the epoxidation of cyclohexene, cyclooctene and cyclododecene employing TBHP in decane as oxidant. The post-modified COMOC-4 exhibits a very high selectivity toward the epoxide (up to 100%). Regenerability and stability tests have been carried out demonstrating that the catalyst can be recycled without leaching of Mo or loss of crystallinity. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | San Diego, Calif. | Editor | ||
Language | Wos | 000340853800020 | Publication Date | 2014-06-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9517; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.844 | Times cited | 36 | Open Access | |
Notes | European Research Council under the Seventh Framework Program (FP7); ; ERC Grant No. 246791 – COUNTATOMS; Hercules; FWO | Approved | Most recent IF: 6.844; 2014 IF: 6.921 | ||
Call Number | UA @ lucian @ c:irua:117416 | Serial | 3546 | ||
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Author | Mahr, C.; Kundu, P.; Lackmann, A.; Zanaga, D.; Thiel, K.; Schowalter, M.; Schwan, M.; Bals, S.; Wittstock, A.; Rosenauer, A. | ||||
Title | Quantitative determination of residual silver distribution in nanoporous gold and its influence on structure and catalytic performance | Type | A1 Journal article | ||
Year | 2017 | Publication | Journal of catalysis | Abbreviated Journal | J Catal |
Volume | 352 | Issue | 352 | Pages | 52-58 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Large efforts have been made trying to understand the origin of the high catalytic activity of dealloyed nanoporous gold as a green catalyst for the selective promotion of chemical reactions at low temperatures. Residual silver, left in the sample after dealloying of a gold-silver alloy, has been shown to have a strong influence on the activity of the catalyst. But the question of how the silver is distributed within the porous structure has not finally been answered yet. We show by quantitative energy dispersive X-ray tomography measurements that silver forms clusters that are distributed irregularly, both on the surface and inside the ligaments building up the porous structure. Furthermore, we find that the role of the residual silver is ambiguous. Whereas CO oxidation is supported by more residual silver, methanol oxidation to methyl formate is hindered. Structural characterisation reveals larger ligaments and pores for decreasing residual silver concentration. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000408299600006 | Publication Date | 2017-05-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9517 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.844 | Times cited | 42 | Open Access | OpenAccess |
Notes | This work was supported by the Deutsche Forschungsgemeinschaft (DFG) under contracts no. RO2057/12-1 (SP 6) and WI4497/1-1 (SP 2) within the research unit FOR2213 (www.nagocat. de) and the European Research Council (ERC Starting Grant No. 335078-COLOURATOMS). (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); ecas_sara | Approved | Most recent IF: 6.844 | ||
Call Number | EMAT @ emat @c:irua:144434UA @ admin @ c:irua:144434 | Serial | 4623 | ||
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Author | Keulemans, M.; Verbruggen, S.W.; Hauchecorne, B.; Martens, J.A.; Lenaerts, S. | ||||
Title | Activity versus selectivity in photocatalysis : morphological or electronic properties tipping the scale | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of catalysis | Abbreviated Journal | J Catal |
Volume | 344 | Issue | Pages | 221-228 | |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | In this paper a structure-activity and structure-selectivity relation is established for three commercial TiO2 sources (P25, P90, and PC500). Morphological and electronic parameters of the photocatalysts are determined using widely applicable and inexpensive characterization procedures. More specifically, the electronic properties are rigorously characterized using an electron titration method yielding quantitative information on the amount of defect sites present in the catalyst. Surface photovoltage measurements on the other hand provide complementary information on the charge carrier recombination process. As model reaction, the degradation of a solid layer of stearic acid is studied using an in situ FTIR reaction cell that enables to investigate the catalyst surface and possible formation of reaction intermediates while the reactions are ongoing. We show that the order of photocatalytic conversion is PC500 > P90 > P25, matching the order of favorable morphological properties. In terms of selectivity to CO2 formation (complete mineralization), however, this trend is reversed: P25 > P90 > PC500, now matching the order of advantageous electronic properties, i.e. low charge carrier recombination and high charge carrier generation. With this we intend to provide new mechanistic insights using a wide variety of physical, (wet) chemical and operando analysis methods that aid the development of performant (self-cleaning) photocatalytic materials. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000390182800022 | Publication Date | 2016-10-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9517 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.844 | Times cited | 10 | Open Access | |
Notes | ; M.K. acknowledges Flemish Agency for Innovation & Entrepreneurship for the doctoral scholarship. S.W.V. acknowledges the Fonds Wetenschappelijk Onderzoek (FWO) for a post-doctoral fellowship. J.A.M. acknowledges the Flemish government for long-term structural funding (Methusalem). ; | Approved | Most recent IF: 6.844 | ||
Call Number | UA @ admin @ c:irua:136339 | Serial | 5926 | ||
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Author | Hamon, C.; Novikov, S.M.; Scarabelli, L.; Solís, D.M.; Altantzis, T.; Bals, S.; Taboada, J.M.; Obelleiro, F.; Liz-Marzán, L.M. | ||||
Title | Collective Plasmonic Properties in Few-Layer Gold Nanorod Supercrystals | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS Photonics | Abbreviated Journal | Acs Photonics |
Volume | 2 | Issue | 2 | Pages | 1482-1488 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Gold nanorod supercrystals have been widely employed for the detection of relevant bioanalytes with detection limits ranging from nano- to picomolar levels, confirming the promising nature of these structures for biosensing. Even though a relationship between the height of the supercrystal (i.e., the number of stacked nanorod layers)and the enhancement factor has been proposed, no systematic study has been reported. In order to tackle this problem, we prepared gold nanorod supercrystals with varying numbers of stacked layers and analyzed them extensively by atomic force microscopy, electron microscopy and surface enhanced Raman scattering. The experimental results were compared to numerical simulations performed on real-size supercrystals composed of thousands of nanorod building blocks. Analysis of the hot spot distribution in the simulated supercrystals showed the presence of standing waves that were distributed at different depths, depending on the number of layers in each supercrystal. On the basis of these theoretical results, we interpreted the experimental data in terms of analyte penetration into the topmost layer only, which indicates that diffusion to the interior of the supercrystals would be crucial if the complete field enhancement produced by the stacked nanorods is to be exploited. We propose that our conclusions will be of high relevance in the design of next generation plasmonic devices. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000363435600013 | Publication Date | 2015-09-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2330-4022 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.756 | Times cited | 70 | Open Access | OpenAccess |
Notes | The authors are thankful to Dr. Luis Yate for assistance with sample preparation. This work was supported by the European Research Council (ERC Advanced Grant #267867 Plasmaquo and ERC Starting Grant #335078 Colouratom) and the Spanish Ministerio de Economía y Competitividad (MAT2013-46101-R). D.M.S., J.M.T., and F.O. acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish Ministerio de Economiá y Competitividad (MAT2014-58201-C2-1-R, MAT2014-58201- C2-2-R, Project TACTICA), from the ERDF and the Galician Regional Government under Projects CN2012/279 and CN2012/260 (AtlantTIC) and the Plan I2C (2011−2015), and from the ERDF and the Extremadura Regional Government (Junta de Extremadura Project IB13185).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 6.756; 2015 IF: NA | ||
Call Number | c:irua:129458 | Serial | 3978 | ||
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Author | Brodu, A.; Ballottin, M.V.; Buhot, J.; van Harten, E.J.; Dupont, D.; La Porta, A.; Prins, P.T.; Tessier, M.D.; Versteegh, M.A.M.; Zwiller, V.; Bals, S.; Hens, Z.; Rabouw, F.T.; Christianen, P.C.M.; de Donega, C.M.; Vanmaekelbergh, D. | ||||
Title | Exciton Fine Structure and Lattice Dynamics in InP/ZnSe Core/Shell Quantum Dots | Type | A1 Journal article | ||
Year | 2018 | Publication | ACS Photonics | Abbreviated Journal | Acs Photonics |
Volume | 5 | Issue | 5 | Pages | 3353-3362 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Nanocrystalline InP quantum dots (QDs) hold promise for heavy-metal-free optoelectronic applications due to their bright and size tunable emission in the visible range. Photochemical stability and high photoluminescence (PL) quantum yield are obtained by a diversity of epitaxial shells around the InP core. To understand and optimize the emission line shapes, the exciton fine structure of InP core/shell QD systems needs be investigated. Here, we study the exciton fine structure of InP/ZnSe core/shell QDs with core diameters ranging from 2.9 to 3.6 nm (PL peak from 2.3 to 1.95 eV at 4 K). PL decay measurements as a function of temperature in the 10 mK to 300 K range show that the lowest exciton fine structure state is a dark state, from which radiative recombination is assisted by coupling to confined acoustic phonons with energies ranging from 4 to 7 meV, depending on the core diameter. Circularly polarized fluorescence line-narrowing (FLN) spectroscopy at 4 K under high magnetic fields (up to 30 T) demonstrates that radiative recombination from the dark F = +/- 2 state involves acoustic and optical phonons, from both the InP core and the ZnSe shell. Our data indicate that the highest intensity FLN peak is an acoustic phonon replica rather than a zero-phonon line, implying that the energy separation observed between the F = +/- 1 state and the highest intensity peak in the FLN spectra (6 to 16 meV, depending on the InP core size) is larger than the splitting between the dark and bright fine structure exciton states. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000442185900049 | Publication Date | 2018-07-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2330-4022 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.756 | Times cited | 40 | Open Access | OpenAccess |
Notes | ; We acknowledge the support of the HFML-RU/FOM, member of the European Magnetic Field Laboratory (EMFL). D.V. and Z.H. acknowledge support by the European Commission via the Marie-Sklodowska Curie action Phonsi (H2020-MSCA-ITN-642656) and the Marie Sklodowska-Curie Action Compass (H2020 MSCA-RISE-691185). Z.H. acknowledges the Research Foundation Flanders (project 17006602) and Ghent University (GOA no. 01G01513). Z.H. and S.B. acknowledge SIM vzw (SBO-QDOCCO). F.T.R. acknowledges financial support from The Netherlands Organisation for Scientific Research NWO (Gravitation program Multiscale Catalytic Energy Conversion and VENI grant number 722.017.002). This work was also supported by the Dutch NWO-Physics Program DDC13, ERC Advanced Grant 692691 “First step”, and ERC Starting Grant 335078 “COLOURATOM”. ; ecas_sara | Approved | Most recent IF: 6.756 | ||
Call Number | UA @ lucian @ c:irua:153753UA @ admin @ c:irua:153753 | Serial | 5100 | ||
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Author | Mushtaq, A.; Pradhan, B.; Kushavah, D.; Zhang, Y.; Wolf, M.; Schrenker, N.; Fron, E.; Bals, S.; Hofkens, J.; Debroye, E.; Pal, S.K. | ||||
Title | Third-Order Nonlinear Optical Properties and Saturation of Two-Photon Absorption in Lead-Free Double Perovskite Nanocrystals under Femtosecond Excitation | Type | A1 Journal article | ||
Year | 2021 | Publication | Acs Photonics | Abbreviated Journal | Acs Photonics |
Volume | 8 | Issue | 11 | Pages | 3365-3374 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Lead halide perovskites have been widely explored in the field of photovoltaics, light-emitting diodes, and lasers due to their outstanding linear and nonlinear optical (NLO) properties. But, the presence of lead toxicity and low chemical stability remain serious concerns. Lead-free double perovskite with excellent optical properties and chemical stability could be an alternative. However, proper examination of the NLO properties of such a material is crucial to identify their utility for future nonlinear device applications. Herein, we have made use of femtosecond (fs) Z-scan technique to explore the NLO properties of Cs2AgIn0.9Bi0.1Cl6 nanocrystals (NCs). Our measurements suggest that under nonresonant fs excitation, perovskite NCs exhibit strong twophoton absorption (TPA). The observed saturation of TPA at high light intensities has been explained by a customized model. Furthermore, we have demonstrated a change in the nonlinear refractive index of the NCs under varying input intensities. The strong TPA absorption of lead-free double perovskite NCs could be used for Kerr nonlinearity-based nonlinear applications such as optical shutters for picosecond lasers. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000757024100028 | Publication Date | 2021-11-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2330-4022 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.756 | Times cited | 25 | Open Access | OpenAccess |
Notes | A.M. is thankful to IIT Mandi for his fellowship and Advanced Materials Research Centre for the experimental facilities. A.M. is also thankful to Torbjörn Pascher (Pascher Instrument) for writing the Z-scan data acquisition program. J.H. acknowledges financial support from the Research Foundation-Flanders (FWO, Grant No. G983.19N, G0A5817N, and G0H6316N) and the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04). B.P. acknowledges postdoctoral fellowship from the Research Foundation- Flanders (FWO Grant No. 1275521N). D.K. acknowledges the financial support from Science and Engineering Research Board (Grant No. PDF/2018/003146), India. N.J.S. acknowledges financial support from the Research Foundation- Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). | Approved | Most recent IF: 6.756 | ||
Call Number | EMAT @ emat @c:irua:184249 | Serial | 6832 | ||
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Author | Zewdie, M.C.; Van Passel, S.; Moretti, M.; Annys, S.; Tenessa, D.B.; Ayele, Z.A.; Tsegaye, E.A.; Cools, J.; Minale, A.S.; Nyssen, J. | ||||
Title | Pathways how irrigation water affects crop revenue of smallholder farmers in northwest Ethiopia: A mixed approach | Type | A1 Journal article | ||
Year | 2020 | Publication | Agricultural Water Management | Abbreviated Journal | Agr Water Manage |
Volume | 233 | Issue | Pages | 106101 | |
Keywords | A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | The relationship between irrigation water availability and crop revenue is multifaceted. However, most of the previous studies focused only on the direct effect of irrigation water on crop revenue or considered that the indirect effect passes only through the farmers’ improved farm inputs usage. Nevertheless, unlike previous studies, this study argues that a one-sided argument that irrigation water directly causes high crop revenue or indirectly affects crop revenue only via the farmers’ improved farm inputs usage is incomplete, as irrigation water not only directly contributes to crop revenue but also indirectly conduces to crop revenue via both the type of crops produced and the farmers’ improved farm inputs usage. Considering the previous studies’ limitations, this study investigates pathways how small-scale irrigation water affects crop revenue and identifies challenges of small-scale irrigation farming in Fogera district, Ethiopia. Results endorsed that irrigation water has both direct and indirect effects on crop revenue. The indirect effect is 67 percent of the total effect and it is mediated by both the type of crops produced and farmers’ improved farm inputs usage. The result also indicated that irrigation user farmers have a higher income, more livestock assets and resources and better food, housing, and cloths than the non-users. Moreover, challenges related to agricultural output and input market were identified as the most severe problem followed by crop disease. The findings of our study suggest that to utilize the benefits of irrigation water properly, it is crucial to encourage farmers to use more improved farm inputs and to shift from staple to cash crop production. Moreover, farmers are frequently exposed to cheating by illegal brokers in the output market, therefore it is also important to increase farmers’ accessibility to output and input markets, the quality of improved farm inputs, and the bargaining power of farmers with market information. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000525291200025 | Publication Date | 2020-02-29 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0378-3774 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | ||
Notes | Bahir Dar University – Institutional University Cooperation; | Approved | Most recent IF: 6.7; 2020 IF: 2.848 | ||
Call Number | ENM @ enm @c:irua:167592 | Serial | 6353 | ||
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Author | Payne, L.M.; Albrecht, W.; Langbein, W.; Borri, P. | ||||
Title | The optical nanosizer – quantitative size and shape analysis of individual nanoparticles by high-throughput widefield extinction microscopy | Type | A1 Journal article | ||
Year | 2020 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Nanoparticles are widely utilised for a range of applications, from catalysis to medicine, requiring accurate knowledge of their size and shape. Current techniques for particle characterisation are either not very accurate or time consuming and expensive. Here we demonstrate a rapid and quantitative method for particle analysis based on measuring the polarisation-resolved optical extinction cross-section of hundreds of individual nanoparticles using wide-field microscopy, and determining the particle size and shape from the optical properties. We show measurements on three samples consisting of nominally spherical gold nanoparticles of 20 nm and 30 nm diameter, and gold nanorods of 30 nm length and 10 nm diameter. Nanoparticle sizes and shapes in three dimensions are deduced from the measured optical cross-sections at different wavelengths and light polarisation, by solving the inverse problem, using an ellipsoid model of the particle polarisability in the dipole limit. The sensitivity of the method depends on the experimental noise and the choice of wavelengths. We show an uncertainty down to about 1 nm in mean diameter, and 10% in aspect ratio when using two or three color channels, for a noise of about 50 nm<sup>2</sup>in the measured cross-section. The results are in good agreement with transmission electron microscopy, both 2D projection and tomography, of the same sample batches. Owing to its combination of experimental simplicity, ease of access to statistics over many particles, accuracy, and geometrical particle characterisation in 3D, this “optical nanosizer” method has the potential to become the technique of choice for quality control in next-generation particle manufacturing. | ||||
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Language | Wos | 000558928800022 | Publication Date | 2020-07-08 | |
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ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | OpenAccess | |
Notes | This work was supported by a Welsh Government Life Sciences Bridging Fund (grant LSBF/R6-005) and by the UK EPSRC (grant no. EP/I005072/1 and EP/M028313/1). PB acknowledges the Royal Society for her Wolfson research merit award (grant WM140077). The authors acknowledge funding from the European Commission (Grant EUSMI E191000350). WA acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant 797153, SOPMEN), and Sara Bals for supporting the STEM measurements. The bright-field TEM was performed by Thomas Davies at Cardiff University. We acknowledge Attilio Zilli for helpful discussions and contributions in calculating the relative field strengths in the illumination and finite-element simulation of cross-sections shown in the ESI.† We acknowledge Iestyn Pope for technical support of the optical equipment. | Approved | Most recent IF: 6.7; 2020 IF: 7.367 | ||
Call Number | UA @ lucian @c:irua:170485 | Serial | 6397 | ||
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Author | Bekaert, J.; Sevik, C.; Milošević, M.V. | ||||
Title | First-principles exploration of superconductivity in MXenes | Type | A1 Journal article | ||
Year | 2020 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 12 | Issue | Pages | 17354-17361 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000563481700017 | Publication Date | 2020-08-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 15 | Open Access | |
Notes | ; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; | Approved | Most recent IF: 6.7; 2020 IF: 7.367 | ||
Call Number | UA @ admin @ c:irua:171988 | Serial | 6521 | ||
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Author | Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
Volume | 505 | Issue | Pages | 144218-7 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000510846500026 | Publication Date | 2019-11-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.7 | Times cited | Open Access | ||
Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:167733 | Serial | 6548 | ||
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Author | Vishwakarma, M.; Agrawal, K.; Hadermann, J.; Mehta, B.R. | ||||
Title | Investigating the effect of sulphurization on volatility of compositions in Cu-poor and Sn-rich CZTS thin films | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
Volume | 507 | Issue | Pages | 145043 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In the present work, the Cu-poor and Sn-rich CZTS thin films were prepared in order to study the volatility of Sn with respect to other components. Thin film compositions were kept intentionally Sn-rich to understand the behaviour of loss and segregation of Sn during sulphurization. The homogeneous composition distribution in precursor thin films turns heterogeneous with a change in morphology after sulphurization. The inability of identifying nanoscale secondary phases in CZTS thin film by conventional analytical techniques such as XRD and Raman, can be fulfilled by employing HAADF-STEM analysis. XPS and HAADF-STEM analyses provide the quantification of nanoscale secondary phases across the thin film and surface, respectively. The volatility of Sn was revealed in the form of segregation in the middle layer of CZTS cross-sectional lamella rather than loss to annealing atmosphere. It was observed that among the cations of CZTS, Sn segregates more than Cu, while Zn segregates least. The nanoscale spurious phases were observed to vary across different regions in the sulphurized CZTS sample. The reactive annealing lead to grain growth and formation of grain boundary features in the CZTS thin films, where annealing significantly modifies the potential difference and band bending at grain boundaries with respect to intra-grains. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000520021200053 | Publication Date | 2019-12-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 4 | Open Access | OpenAccess |
Notes | ; Authors acknowledges support provided by DST, India in the forms of InSOL project. We also acknowledge Dr. Indrani Mishra for XPS measurements and DST-FIST Raman facility for Raman measurements. Manoj Vishwakarma acknowledges IIT Delhi, New Delhi, India for MHRD fellowship. Prof. B.R. Mehta acknowledges the support of the Schlumberger chair professorship. ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:168603 | Serial | 6552 | ||
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Author | Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
Volume | 508 | Issue | Pages | 144937-6 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000516818700040 | Publication Date | 2019-12-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 10 | Open Access | |
Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:168595 | Serial | 6652 | ||
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Author | Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. | ||||
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 |
Volume | 534 | Issue | Pages | 147607 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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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Publisher | Place of Publication | Editor | |||
Language | Wos | 000582367700045 | Publication Date | 2020-08-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 4 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:174301 | Serial | 6682 | ||
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Author | Van Dijck, J.G.; Mampuys, P.; Ching, H.Y.V.; Krishnan, D.; Baert, K.; Hauffman, T.; Verbeeck, J.; Van Doorslaer, S.; Maes, B.U.W.; Dorbec, M.; Buekenhoudt, A.; Meynen, V. | ||||
Title | Synthesis – properties correlation and the unexpected role of the titania support on the Grignard surface modification | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
Volume | 527 | Issue | Pages | 146851-17 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | While the impact of reaction conditions on surface modification with Grignard reactants has been studied for silica supports, such information is absent for metal oxides like titania. Differences between modified titania and silica are observed, making it paramount to explore the reaction mechanism. A detailed study on the impact of the reaction conditions is reported, with a focus on the chain length of the alkyl Grignard reactant, its concentration, the reaction time and temperature, and the type of titania support. While the increase in the chain length reduces the amount of organic groups on the surface, the concentration, time and temperature show little/no influence on the modification degree. However, the type of titania support used and the percentage of amorphous phase present has a significant impact on the amount of grafted groups. Even though the temperature and concentration show no clear impact on the modification degree, they can cause changes in the surface hydroxyl population, which are thus not linked to the modification degree. Furthermore, the titania support is reduced during functionalization. This reduction dependents on the reaction temperature, the titania support and the chain length of the Grignard reactant. Similarly, this reduction is not linked to the modification degree. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000564205300003 | Publication Date | 2020-06-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 5 | Open Access | OpenAccess |
Notes | ; The FWO (Fonds Wetenschappelijk Onderzoek) is gratefully acknowledged for the VITO-FWO grant of fellow Jeroen G. Van Dijck (11W9416N) and the financial support granted in project GO12712N. The E.U. is acknowledged for H.Y. Vincent Ching's H2020-MSCA-IF (grant number 792946, iSPY). Dileep Krishnan and Johan Verbeeck acknowledge funding from GOA project “solarpaint” of the University of Antwerp. ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:169722 | Serial | 6712 | ||
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Author | Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
Volume | 572 | Issue | Pages | 151361 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000723664000006 | Publication Date | 2021-10-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:184752 | Serial | 6993 | ||
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Author | Fatermans, J.; Romolini, G.; Altantzis, T.; Hofkens, J.; Roeffaers, M.B.J.; Bals, S.; Van Aert, S. | ||||
Title | Atomic-scale detection of individual lead clusters confined in Linde Type A zeolites | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | Structural analysis of metal clusters confined in nanoporous materials is typically performed by X-ray-driven techniques. Although X-ray analysis has proved its strength in the characterization of metal clusters, it provides averaged structural information. Therefore, we here present an alternative workflow for bringing the characterization of confined metal clusters towards the local scale. This workflow is based on the combination of aberration-corrected transmission electron microscopy (TEM), TEM image simulations, and powder X-ray diffraction (XRD) with advanced statistical techniques. In this manner, we were able to characterize the clustering of Pb atoms in Linde Type A (LTA) zeolites with Pb loadings as low as 5 wt%. Moreover, individual Pb clusters could be directly detected. The proposed methodology thus enables a local-scale characterization of confined metal clusters in zeolites. This is important for further elucidation of the connection between the structure and the physicochemical properties of such systems. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000809619900001 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 2 | Open Access | OpenAccess |
Notes | The authors acknowledge the Research Foundation Flanders through project fundings (FWO, G026718N, G050218N, ZW15_09-G0H6316N, and W002221N) and through a PhD scholarship to G.R. (grant 11C6920N), as well as iBOF-21-085 PERSIST. T.A. and S.V.A. acknowledge funding from the University of Antwerp Research fund (BOF). J.H. acknowledges the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as MPI fellow. M.R. acknowledges funding by the KU Leuven Research Fund (C14/19/079). S.B. and S.V.A. acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128−REALNANO and No. 770887−PICOMETRICS). The authors thank Dr. D. Chernyshov for the collection of XRD measurements. | Approved | Most recent IF: 6.7 | ||
Call Number | EMAT @ emat @c:irua:189061 | Serial | 7076 | ||
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Author | Bekaert, J.; Sevik, C.; Milošević, M.V. | ||||
Title | Enhancing superconductivity in MXenes through hydrogenation | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 14 | Issue | 27 | Pages | 9918-9924 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen adatoms to enhance phonon-mediated superconductivity in MXenes, based on first-principles calculations combined with Eliashberg theory. We first demonstrate the stability of three different structural models of hydrogenated Mo- and W-based MXenes. Particularly high critical temperatures of over 30 K are obtained for hydrogenated Mo2N and W2N. Several mechanisms responsible for the enhanced electron-phonon coupling are uncovered, namely (i) hydrogen-induced changes in the phonon spectrum of the host MXene, (ii) emerging hydrogen-based phonon modes, and (iii) charge transfer from hydrogen to the MXene layer, boosting the density of states at the Fermi level. Finally, we demonstrate that hydrogen adatoms are moreover able to induce superconductivity in MXenes that are not superconducting in pristine form, such as Nb2C. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000820350600001 | Publication Date | 2022-06-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:189580 | Serial | 7155 | ||
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Author | Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. | ||||
Title | Indentation of graphene nano-bubbles | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 14 | Issue | 15 | Pages | 5876-5883 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000776763000001 | Publication Date | 2022-03-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:187924 | Serial | 7171 | ||
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Author | Frolov, A.S.; Callaert, C.; Batuk, M.; Hadermann, J.; Volykhov, A.A.; Sirotina, A.P.; Amati, M.; Gregoratti, L.; Yashina, L.V. | ||||
Title | Nanoscale phase separation in the oxide layer at GeTe (111) surfaces | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 14 | Issue | 35 | Pages | 12918-12927 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | As a semiconductor ferroelectric, GeTe has become a focus of renewed attention due to the recent discovery of giant Rashba splitting. It already has a wide range of applications, from thermoelectricity to data storage. Its stability in ambient air, as well as the structure and properties of an oxide layer, define the processing media for device production and operation. Here, we studied a reaction between the GeTe (111) surface and molecular oxygen for crystals having solely inversion domains. We evaluated the reaction kinetics both ex situ and in situ using NAP XPS. The structure of the oxide layer is extensively discussed, where, according to HAADF-STEM and STEM-EDX, nanoscale phase separation of GeO2 and Te is observed, which is unusual for semiconductors. We believe that such behaviour is closely related to the ferroelectric properties and the domain structure of GeTe. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000847743300001 | Publication Date | 2022-08-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:190665 | Serial | 7181 | ||
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Author | Abedi, S.; Sisakht, E.T.; Hashemifar, S.J.; Cherati, N.G.; Sarsari, I.A.; Peeters, F.M. | ||||
Title | Prediction of novel two-dimensional Dirac nodal line semimetals in Al₂B₂ and AlB₄ monolayers | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 14 | Issue | 31 | Pages | 11270-11283 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000831003900001 | Publication Date | 2022-06-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.7 | Times cited | 5 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:189505 | Serial | 7196 | ||
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Author | Craig, T.M.; Kadu, A.A.; Batenburg, K.J.; Bals, S. | ||||
Title | Real-time tilt undersampling optimization during electron tomography of beam sensitive samples using golden ratio scanning and RECAST3D | Type | A1 Journal article | ||
Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
Volume | 15 | Issue | 11 | Pages | 5391-5402 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Electron tomography is a widely used technique for 3D structural analysis of nanomaterials, but it can cause damage to samples due to high electron doses and long exposure times. To minimize such damage, researchers often reduce beam exposure by acquiring fewer projections through tilt undersampling. However, this approach can also introduce reconstruction artifacts due to insufficient sampling. Therefore, it is important to determine the optimal number of projections that minimizes both beam exposure and undersampling artifacts for accurate reconstructions of beam-sensitive samples. Current methods for determining this optimal number of projections involve acquiring and post-processing multiple reconstructions with different numbers of projections, which can be time-consuming and requires multiple samples due to sample damage. To improve this process, we propose a protocol that combines golden ratio scanning and quasi-3D reconstruction to estimate the optimal number of projections in real-time during a single acquisition. This protocol was validated using simulated and realistic nanoparticles, and was successfully applied to reconstruct two beam-sensitive metal–organic framework complexes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000937908900001 | Publication Date | 2023-02-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 1 | Open Access | OpenAccess |
Notes | H2020 European Research Council, 815128 ; H2020 Marie Skłodowska-Curie Actions, 860942 ; | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | ||
Call Number | EMAT @ emat @c:irua:195235 | Serial | 7260 | ||
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Author | Smeyers, R.; Milošević, M.V.; Covaci, L. | ||||
Title | Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers | Type | A1 Journal article | ||
Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
Volume | 15 | Issue | 9 | Pages | 4561-4569 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000933052600001 | Publication Date | 2023-02-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
Call Number | UA @ admin @ c:irua:195249 | Serial | 7340 | ||
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Author | Benedet, M.; Andrea Rizzi, G.; Gasparotto, A.; Gauquelin, N.; Orekhov, A.; Verbeeck, J.; Maccato, C.; Barreca, D. | ||||
Title | Functionalization of graphitic carbon nitride systems by cobalt and cobalt-iron oxides boosts solar water oxidation performances | Type | A1 Journal article | ||
Year | 2023 | Publication | Applied surface science | Abbreviated Journal | |
Volume | 618 | Issue | Pages | 156652 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The ever-increasing energy demand from the world population has made the intensive use of fossil fuels an overarching threat to global environment and human health. An appealing alternative is offered by sunlight-assisted photoelectrochemical water splitting to yield carbon-free hydrogen fuel, but kinetic limitations associated to the oxygen evolution reaction (OER) render the development of cost-effective, eco-friendly and stable electrocatalysts an imperative issue. In the present work, OER catalysts based on graphitic carbon nitride (g-C3N4) were deposited on conducting glass substrates by a simple decantation procedure, followed by functionalization with low amounts of nanostructured CoO and CoFe2O4 by radio frequency (RF)-sputtering, and final annealing under inert atmosphere. A combination of advanced characterization tools was used to investigate the interplay between material features and electrochemical performances. The obtained results highlighted the formation of a p-n junction for the g-C3N4-CoO system, whereas a Z-scheme junction accounted for the remarkable performance enhancement yielded by g-C3N4-CoFe2O4. The intimate contact between the system components also afforded an improved electrocatalyst stability in comparison to various bare and functionalized g-C3N4-based systems. These findings emphasize the importance of tailoring g-C3N4 chemico-physical properties through the dispersion of complementary catalysts to fully exploit its applicative potential. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000950654300001 | Publication Date | 2023-02-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 11 | Open Access | OpenAccess |
Notes | The authors gratefully acknowledge financial support from CNR (Progetti di Ricerca @CNR – avviso 2020 – ASSIST), Padova University (P-DiSC#04BIRD2020-UNIPD EUREKA, DOR 2020–2022), AMGA Foundation (NYMPHEA project), INSTM Consortium (INSTM21PDGASPAROTTO – NANOMAT, INSTM21PDBARMAC – ATENA) and the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. The FWO-Hercules fund G0H4316N 'Direct electron detector for soft matter TEM' is also acknowledged. Many thanks are due to Prof. Luca Gavioli (Università Cattolica del Sacro Cuore, Brescia, Italy) and Dr. Riccardo Lorenzin (Department of Chemical Sciences, Padova University, Italy) for their invaluable technical support.; esteem3reported; esteem3TA | Approved | Most recent IF: 6.7; 2023 IF: 3.387 | ||
Call Number | EMAT @ emat @c:irua:196150 | Serial | 7376 | ||
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Author | Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. | ||||
Title | Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer | Type | A1 Journal article | ||
Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
Volume | Issue | Pages | 1-11 | ||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001047512300001 | Publication Date | 2023-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 1 | Open Access | Not_Open_Access: Available from 25.01.2024 |
Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
Call Number | UA @ admin @ c:irua:198290 | Serial | 8819 | ||
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Author | Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. | ||||
Title | Gaussian approximation potentials for accurate thermal properties of two-dimensional materials | Type | A1 Journal article | ||
Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
Volume | 15 | Issue | 19 | Pages | 8772-8780 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000976615200001 | Publication Date | 2023-04-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
Call Number | UA @ admin @ c:irua:196722 | Serial | 8873 | ||
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Author | Sevik, C.; Bekaert, J.; Milošević, M.V. | ||||
Title | Superconductivity in functionalized niobium-carbide MXenes | Type | A1 Journal article | ||
Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
Volume | 15 | Issue | 19 | Pages | 8792-8799 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000976973900001 | Publication Date | 2023-04-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
Call Number | UA @ admin @ c:irua:196711 | Serial | 8938 | ||
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Author | Pompei, E.; Vlamidis, Y.; Ferbel, L.; Zannier, V.; Rubini, S.; Arenas Esteban, D.; Bals, S.; Marinelli, C.; Pfusterschmied, G.; Leitgeb, M.; Schmid, U.; Heun, S.; Veronesi, S. | ||||
Title | Functionalization of three-dimensional epitaxial graphene with metal nanoparticles | Type | A1 Journal article | ||
Year | 2024 | Publication | Nanoscale | Abbreviated Journal | |
Volume | 16 | Issue | 34 | Pages | 16107-16118 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | We demonstrate the first successful functionalization of epitaxial three-dimensional graphene with metal nanoparticles. The functionalization is obtained by immersing three-dimensional graphene in a nanoparticle colloidal solution. This method is versatile and demonstrated here for gold and palladium, but can be extended to other types of nanoparticles. We have measured the nanoparticle density on the top surface and in the porous layer volume by scanning electron microscopy and scanning transmission electron microscopy. The samples exhibit a wide coverage of nanoparticles with minimal clustering. We demonstrate that high-quality graphene promotes the functionalization, leading to higher nanoparticle density both on the surface and in the pores. X-ray photoelectron spectroscopy shows the absence of contamination after the functionalization process. Moreover, it confirms the thermal stability of the Au- and Pd-functionalized three-dimensional graphene up to 530 degrees C. Our approach opens new avenues for utilizing three-dimensional graphene as a versatile platform for catalytic applications, sensors, and energy storage and conversion. We report a new technique for fabricating metal-functionalized three-dimensional epitaxial graphene on porous SiC. The process is clean and scalable. The fabricated material exhibits high chemical and thermal stability, and versatility. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001283 | Publication Date | 2024-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.7 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 6.7; 2024 IF: 7.367 | |||
Call Number | UA @ admin @ c:irua:207655 | Serial | 9292 | ||
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