Simultaneous Adsorption of Carbon and Hydrogen on Ni(100). Nature of New Forms of Hydrogen Absorption Научная публикация
Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Вых. Данные | Год: 1987, Том: 28, Номер: 1, Страницы: 37-41 Страниц : 5 DOI: 10.1007/BF00749543 | ||
Ключевые слова | Hydrogen; Physical Chemistry; Inorganic Chemistry; Hydrogen Absorption; Simultaneous Adsorption | ||
Авторы |
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Организации |
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Реферат:
We have analyzed the form of hydrogen adsorption on Ni(100) upon simultaneous adsorption of carbon and hydrogen in the cluster approximation using the nonempirical Hartree-Fock method with subsequent allowance for electron correlation energy. The effect of carbon on the adsorbed hydrogen layer is indirect, through the surface metal atoms; and this perturbation is so great that it leads to substantial change in the type of bonding of the hydrogen to the surface. The calculations predict two types of adsorbed hydrogen on Ni(100). In the symmetric state =A',
the hydrogen has a modified four-coordinate bond with surface nickel atoms (the B 4 state) at a short distance to the surface (R~ 0.05 A). In this state, the adsorbed hydrogen tends to penetrate into the volume. In the other antisymmetry state 2A', the hydrogen has a bridge bond (the B 2 state). The calculations predict that in this state the strength of the bond between hydrogen and the surface is greater than in the B4 state. The bridge structure for hydrogen is not subject to a strong effect from adsorbed carbon. On the basis of an analysis of the calculated vibrational frequencies of the hydrogen-surface bond and other electronic parameters, we propose possible surface structures for hydrogen and carbon when they are simultaneously adsorbed on Ni(100).
Библиографическая ссылка:
Avdeev V.I.
Simultaneous Adsorption of Carbon and Hydrogen on Ni(100). Nature of New Forms of Hydrogen Absorption
Journal of Structural Chemistry. 1987. V.28. N1. P.37-41. DOI: 10.1007/BF00749543 WOS Scopus РИНЦ
Simultaneous Adsorption of Carbon and Hydrogen on Ni(100). Nature of New Forms of Hydrogen Absorption
Journal of Structural Chemistry. 1987. V.28. N1. P.37-41. DOI: 10.1007/BF00749543 WOS Scopus РИНЦ
Оригинальная:
Авдеев В.И.
Совместная адсорбция углерода и водорода на Ni(100). Природа новых форм адсорбции водорода
Журнал структурной химии. 1987. Т.28. №1. С.46-50. РИНЦ
Совместная адсорбция углерода и водорода на Ni(100). Природа новых форм адсорбции водорода
Журнал структурной химии. 1987. Т.28. №1. С.46-50. РИНЦ
Даты:
Поступила в редакцию: | 25 нояб. 1985 г. |
Опубликована в печати: | 1 янв. 1987 г. |
Идентификаторы БД:
Web of science | WOS:A1987K490100008 |
Scopus | 2-s2.0-34250087199 |
РИНЦ | 31416303 |
OpenAlex | W2005102836 |
Цитирование в БД:
Пока нет цитирований