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 |
| Published: |
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 |