Methods for describing the reactivity of transition metal nanoparticles
Using modern calculations from first principles, in this work we systematically studied the adsorption of atomic oxygen on the surface of nanoparticles of fcc metals Ag, Cu, Pd consisting of 79 atoms. Two models were considered to describe the reactivity of transition metals based on the d-band cent...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2022-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
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| Online Access: | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-292/?lang=en |
| _version_ | 1811183890422824960 |
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| author | I.S. Zamulin A.A. Gilubnichiy I.V. Chepkasov V.S. Baidyshev |
| author_facet | I.S. Zamulin A.A. Gilubnichiy I.V. Chepkasov V.S. Baidyshev |
| author_sort | I.S. Zamulin |
| collection | DOAJ |
| description | Using modern calculations from first principles, in this work we systematically studied the adsorption of atomic oxygen on the surface of nanoparticles of fcc metals Ag, Cu, Pd consisting of 79 atoms. Two models were considered to describe the reactivity of transition metals based on the d-band center of surface atoms, as well as on the basis of the generalized coordination number. Both methods for predicting the adsorption energy of oxygen atoms at different sites have shown good results, however, the method based on the generalized coordination number is computationally simpler, since this method requires information only about the structure of the particle, while the d-band center model requires electronic structure calculations. The obtained values of the oxygen adsorption energy and d-band center correspond to the known literature data. The most favorable positions for the adsorption of an oxygen atom are on the (100) plane and are hollow consisting of 4 atoms and do not depend on the type of metal under consideration. The highest adsorption energy of the oxygen atom was observed in the case of copper nanoparticles |
| first_indexed | 2024-04-11T13:04:16Z |
| format | Article |
| id | doaj.art-d744bfb19e7144aa8e1002eef35f95f7 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-04-11T13:04:16Z |
| publishDate | 2022-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-d744bfb19e7144aa8e1002eef35f95f72022-12-22T04:22:50ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602022-12-011429229710.26456/pcascnn/2022.14.292Methods for describing the reactivity of transition metal nanoparticlesI.S. Zamulin0A.A. Gilubnichiy1I.V. Chepkasov2V.S. Baidyshev3Katanov Khakass State University, Abakan, RussiaKatanov Khakass State University, Abakan, RussiaKatanov Khakass State University, Abakan, RussiaKatanov Khakass State University, Abakan, RussiaUsing modern calculations from first principles, in this work we systematically studied the adsorption of atomic oxygen on the surface of nanoparticles of fcc metals Ag, Cu, Pd consisting of 79 atoms. Two models were considered to describe the reactivity of transition metals based on the d-band center of surface atoms, as well as on the basis of the generalized coordination number. Both methods for predicting the adsorption energy of oxygen atoms at different sites have shown good results, however, the method based on the generalized coordination number is computationally simpler, since this method requires information only about the structure of the particle, while the d-band center model requires electronic structure calculations. The obtained values of the oxygen adsorption energy and d-band center correspond to the known literature data. The most favorable positions for the adsorption of an oxygen atom are on the (100) plane and are hollow consisting of 4 atoms and do not depend on the type of metal under consideration. The highest adsorption energy of the oxygen atom was observed in the case of copper nanoparticleshttps://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-292/?lang=entransition metalsnanoparticlesgeneralized coordination numberadsorptionelectron density functional theory |
| spellingShingle | I.S. Zamulin A.A. Gilubnichiy I.V. Chepkasov V.S. Baidyshev Methods for describing the reactivity of transition metal nanoparticles Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов transition metals nanoparticles generalized coordination number adsorption electron density functional theory |
| title | Methods for describing the reactivity of transition metal nanoparticles |
| title_full | Methods for describing the reactivity of transition metal nanoparticles |
| title_fullStr | Methods for describing the reactivity of transition metal nanoparticles |
| title_full_unstemmed | Methods for describing the reactivity of transition metal nanoparticles |
| title_short | Methods for describing the reactivity of transition metal nanoparticles |
| title_sort | methods for describing the reactivity of transition metal nanoparticles |
| topic | transition metals nanoparticles generalized coordination number adsorption electron density functional theory |
| url | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-292/?lang=en |
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