Енергія зв'язку СО з чистою та модифікованою киснем поверхнею Мо(110)
The interaction of CO molecules with clean and oxygen-modified Mo(110) surface has been investigated by means of density functional (DFT) calculations. It has been found that on both clean and oxygen-covered Mo(110) surfaces CO molecules are tilted with respect to the normal to the surface and adsor...
Збережено в:
| Дата: | 2010 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2010
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| Онлайн доступ: | https://www.cpts.com.ua/index.php/cpts/article/view/26 |
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| Назва журналу: | Chemistry, Physics and Technology of Surface |
Репозитарії
Chemistry, Physics and Technology of Surface| Резюме: | The interaction of CO molecules with clean and oxygen-modified Mo(110) surface has been investigated by means of density functional (DFT) calculations. It has been found that on both clean and oxygen-covered Mo(110) surfaces CO molecules are tilted with respect to the normal to the surface and adsorbed near hollow sites. The presence of oxygen substantially reduces the binding energy of CO molecule with the Mo(110) surface and on oxygen-saturated surface the adsorption of CO occurs completely blocked. The presence of the preadsorbed oxygen atoms on the Mo(110) surface results in the appearance of the 19 eV peak in local densities of states. The peak position corresponds to the chemical shift of the 2s oxygen line with regard to the electron states pertinent to oxygen atom in CO molecule. |
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