Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface
The electronic interaction of hydroxyl groups with Fe(100) surface is modelled using a density functional theory (DFT) approach. The adsorption energies and structures of possible adsorption sites are calculated. According to our calculations of the adsorption energies, the interaction between oxyge...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Polish Academy of Sciences
2015-06-01
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| Series: | Archives of Metallurgy and Materials |
| Subjects: | |
| Online Access: | http://www.degruyter.com/view/j/amm.2015.60.issue-2/amm-2015-0232/amm-2015-0232.xml?format=INT |
| _version_ | 1819010677711306752 |
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| author | Nunomura N. Sunada S. |
| author_facet | Nunomura N. Sunada S. |
| author_sort | Nunomura N. |
| collection | DOAJ |
| description | The electronic interaction of hydroxyl groups with Fe(100) surface is modelled using a density functional theory (DFT) approach. The adsorption energies and structures of possible adsorption sites are calculated. According to our calculations of the adsorption energies, the interaction between oxygen atom of OH species and surface iron atom is shown to be strong. It is likely to be due to the interaction of the lone-pair electrons of oxygen and the 3d orbital electrons of iron atom. At low coverage (0.25ML), the most favorable adsorption sites are found to be two-fold bridge sites, and the orientation of the O-H bond is tilted to the surface normal. Further, the adsorption energy is found to be decreasing with the increasing OH group coverage. |
| first_indexed | 2024-12-21T01:16:04Z |
| format | Article |
| id | doaj.art-ff04910500334cd0a9ee155e002e18a4 |
| institution | Directory Open Access Journal |
| issn | 2300-1909 |
| language | English |
| last_indexed | 2024-12-21T01:16:04Z |
| publishDate | 2015-06-01 |
| publisher | Polish Academy of Sciences |
| record_format | Article |
| series | Archives of Metallurgy and Materials |
| spelling | doaj.art-ff04910500334cd0a9ee155e002e18a42022-12-21T19:20:48ZengPolish Academy of SciencesArchives of Metallurgy and Materials2300-19092015-06-0160293193310.1515/amm-2015-0232amm-2015-0232Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron SurfaceNunomura N.0Sunada S.1 INFORMATION TECHNOLOGY CENTER, UNIVERSITY OF TOYAMA, 3190 GOFUKU, TOYAMA, JAPAN GRADUATE SCHOOL OF SCIENCE AND ENGINEERING FOR RESEARCH, UNIVERSITY OF TOYAMA, 3190 GOFUKU, TOYAMA, JAPANThe electronic interaction of hydroxyl groups with Fe(100) surface is modelled using a density functional theory (DFT) approach. The adsorption energies and structures of possible adsorption sites are calculated. According to our calculations of the adsorption energies, the interaction between oxygen atom of OH species and surface iron atom is shown to be strong. It is likely to be due to the interaction of the lone-pair electrons of oxygen and the 3d orbital electrons of iron atom. At low coverage (0.25ML), the most favorable adsorption sites are found to be two-fold bridge sites, and the orientation of the O-H bond is tilted to the surface normal. Further, the adsorption energy is found to be decreasing with the increasing OH group coverage.http://www.degruyter.com/view/j/amm.2015.60.issue-2/amm-2015-0232/amm-2015-0232.xml?format=INTdensity functional theoryhydroxyl groupsiron surfaceadsorption energy |
| spellingShingle | Nunomura N. Sunada S. Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface Archives of Metallurgy and Materials density functional theory hydroxyl groups iron surface adsorption energy |
| title | Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface |
| title_full | Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface |
| title_fullStr | Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface |
| title_full_unstemmed | Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface |
| title_short | Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface |
| title_sort | density functional theory study of the interaction of hydroxyl groups with iron surface |
| topic | density functional theory hydroxyl groups iron surface adsorption energy |
| url | http://www.degruyter.com/view/j/amm.2015.60.issue-2/amm-2015-0232/amm-2015-0232.xml?format=INT |
| work_keys_str_mv | AT nunomuran densityfunctionaltheorystudyoftheinteractionofhydroxylgroupswithironsurface AT sunadas densityfunctionaltheorystudyoftheinteractionofhydroxylgroupswithironsurface |