Calculation of the Potential Surfaces of the H2 - D2 Exchange Reaction in the Gas Phase and on the Surface of Metals (Nickel and Copper) by a Semiempirical SCF LCAO MO CI Method Научная публикация
Журнал |
Theoretical and Experimental Chemistry
ISSN: 0040-5760 , E-ISSN: 1573-935X |
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Вых. Данные | Год: 1975, Том: 9, Номер: 2, Страницы: 137-143 Страниц : 7 DOI: 10.1007/BF00526315 | ||
Ключевые слова | Copper; Nickel; Exchange Reaction; Potential Surface | ||
Авторы |
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Организации |
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Реферат:
Calculations of the energy surfaces of the H 2-D 2 exchange reaction carried out by nonempirical methods have shown that the formation of a bimolecular complex demands an extremely high consumption of energy [1, 2]. Hence for noncatalytic reactions a mechanism involving dissociation with subsequent exchange through the complex H3 is thermodynamically permitted.* Other mechanisms of H2--D2 exchange may in principle be realized on the surface of a catalyst. There may in particular, be a mechanism involving dissociation and the recombination of molecules on the surface (Bonhoffer-Farquhash mechanism).
In this paper we shall calculate the potential surfaces corresponding to reactions in the gas phase and the interaction of H2 with two metallic surface centers. The potential surface of the dissociative adsorption of H2 may be considered as a potential surface of H2-D2 exchange by the Bonhoffer-Farquhash mechanism.
*In view of the identity of the potential-energy surfaces no distinctions are made between H and D.
Библиографическая ссылка:
Zakharov I.I.
, Sutula V.D.
Calculation of the Potential Surfaces of the H2 - D2 Exchange Reaction in the Gas Phase and on the Surface of Metals (Nickel and Copper) by a Semiempirical SCF LCAO MO CI Method
Theoretical and Experimental Chemistry. 1975. V.9. N2. P.137-143. DOI: 10.1007/BF00526315 Scopus РИНЦ
Calculation of the Potential Surfaces of the H2 - D2 Exchange Reaction in the Gas Phase and on the Surface of Metals (Nickel and Copper) by a Semiempirical SCF LCAO MO CI Method
Theoretical and Experimental Chemistry. 1975. V.9. N2. P.137-143. DOI: 10.1007/BF00526315 Scopus РИНЦ
Оригинальная:
Захаров И.И.
, Сутула В.Д.
Расчет потенциальных поверхностей реакции H2–D2-обмена в газовой фазе и на поверхности металлов Ni, Cu полуэмпирическим методом ССП МО ЛКАО с учетом КВ
Теоретическая и экспериментальная химия. 1973. Т.9. №2. С.182-190. РИНЦ
Расчет потенциальных поверхностей реакции H2–D2-обмена в газовой фазе и на поверхности металлов Ni, Cu полуэмпирическим методом ССП МО ЛКАО с учетом КВ
Теоретическая и экспериментальная химия. 1973. Т.9. №2. С.182-190. РИНЦ
Даты:
Поступила в редакцию: | 26 апр. 1971 г. |
Принята к публикации: | 2 дек. 1972 г. |
Опубликована в печати: | 1 мар. 1975 г. |
Идентификаторы БД:
Scopus | 2-s2.0-34250406159 |
РИНЦ | 30896475 |
OpenAlex | W1975408334 |
Цитирование в БД:
Пока нет цитирований