Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation
Within the methods of density functional theory and ab initio pseudopotential, we have obtained the spatial distributions of the density of valence electron and the electronic energy spectrum for the small clusters from the atoms of Cu, Ni, Co, O, Si with the aim to determine the mechanisms of their...
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| Format: | Article |
| Language: | English |
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Sumy State University
2016-06-01
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| Series: | Журнал нано- та електронної фізики |
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| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2016/2/articles/jnep_2016_V8_02007.pdf |
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| author | R.M. Balabai D.Yu. Gritsulia V.G. Litovchenko |
| author_facet | R.M. Balabai D.Yu. Gritsulia V.G. Litovchenko |
| author_sort | R.M. Balabai |
| collection | DOAJ |
| description | Within the methods of density functional theory and ab initio pseudopotential, we have obtained the spatial distributions of the density of valence electron and the electronic energy spectrum for the small clusters from the atoms of Cu, Ni, Co, O, Si with the aim to determine the mechanisms of their high catalytic activity. Electron’s levels of catalyst guide course of chemical reaction. We explored, that the organization of electronic states of nanocatalysts on the basis of transition metals possible control by changing the spatial organization of clusters and adding electronegative atoms. |
| format | Article |
| id | doaj-art-e83401691869480d85a94492e4e1f7a1 |
| institution | OA Journals |
| issn | 2077-6772 |
| language | English |
| publishDate | 2016-06-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-e83401691869480d85a94492e4e1f7a12025-08-20T02:22:15ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722016-06-018202007-102007-510.21272/jnep.8(2).02007Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio CalculationR.M. Balabai0D.Yu. Gritsulia1V.G. Litovchenko2Department of Physics and Teaching Metodology, Kryvyi Rih National University, 54, Gagarina Ave., 50085 Kryvyi Rih, UkraineDepartment of Physics and Teaching Metodology, Kryvyi Rih National University, 54, Gagarina Ave., 50085 Kryvyi Rih, UkraineV.E. Lashkaryov Institute of Semiconductor Physics, Ukranian National Academy of Sciences, 41 Nauki Ave., 03028 Kyiv, UkraineWithin the methods of density functional theory and ab initio pseudopotential, we have obtained the spatial distributions of the density of valence electron and the electronic energy spectrum for the small clusters from the atoms of Cu, Ni, Co, O, Si with the aim to determine the mechanisms of their high catalytic activity. Electron’s levels of catalyst guide course of chemical reaction. We explored, that the organization of electronic states of nanocatalysts on the basis of transition metals possible control by changing the spatial organization of clusters and adding electronegative atoms.http://jnep.sumdu.edu.ua/download/numbers/2016/2/articles/jnep_2016_V8_02007.pdfTransition metal’s catalystsSilicide of transition metalOxides of transition metalsAb initio calculatio |
| spellingShingle | R.M. Balabai D.Yu. Gritsulia V.G. Litovchenko Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation Журнал нано- та електронної фізики Transition metal’s catalysts Silicide of transition metal Oxides of transition metals Ab initio calculatio |
| title | Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation |
| title_full | Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation |
| title_fullStr | Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation |
| title_full_unstemmed | Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation |
| title_short | Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation |
| title_sort | tuning of electron states of transition metal s catalysts using acceptor s atoms ab initio calculation |
| topic | Transition metal’s catalysts Silicide of transition metal Oxides of transition metals Ab initio calculatio |
| url | http://jnep.sumdu.edu.ua/download/numbers/2016/2/articles/jnep_2016_V8_02007.pdf |
| work_keys_str_mv | AT rmbalabai tuningofelectronstatesoftransitionmetalscatalystsusingacceptorsatomsabinitiocalculation AT dyugritsulia tuningofelectronstatesoftransitionmetalscatalystsusingacceptorsatomsabinitiocalculation AT vglitovchenko tuningofelectronstatesoftransitionmetalscatalystsusingacceptorsatomsabinitiocalculation |