Реферат: Within the framework of the MINDO/3 method methane and oxygen interactions with pure and modified calcium oxide have been considered. It is shown that low-coordinated Ca2+3C-O2−4C and Ca2+4C-O2−3C pairs of acid-base centers are responsible for the initial step in the methane activation on pure calcium oxide. Atomic oxygen strongly adsorbs only on surface basic sites yielding surface O2−2 species. Molecular oxygen adsorbs both on acid and basic sites and forms either π-complexes or O3 species, respectively. However, the dissociative adsorption of molecular oxygen on adjacent pairs of basic sites is energetically more favorable. The energetics of the substitution of a Ca2+LC ion by Mg2+LC in Mg/CaO, Na+LC in Na/CaO and Zn2+LC in Zn/CaO and Na/Zn/CaO and the methane activation on these modified calcium oxides have also been considered. The results allow an understanding of the experimentally observed increase of the C2+ hydrocarbon selectivity in the oxidative coupling of methane both on mixed magnesium and calcium oxides containing 10 to 15% of CaO and on NaOH-promoted CaO catalysts containing minor amounts of Zn2+ cations.

Библиографическая ссылка: Zhanpeisov N.U. , Staemmler V. , Baerns M.
A Quantum-Chemical MINDO/3 Study of Methane and Oxygen Interactions with a Pure and a Modified Calcium Oxide Surface
Journal of Molecular Catalysis A: Chemical. 1995. V.101. N1. P.51-60. DOI: 10.1016/1381-1169(95)00042-9 WOS Scopus РИНЦ CAPlusCA OpenAlex Sciact

Даты:

Поступила в редакцию:	30 авг. 1994 г.
Принята к публикации:	21 февр. 1995 г.
Опубликована в печати:	29 июл. 1995 г.
Опубликована online:	22 дек. 1999 г.

Идентификаторы БД:

Web of science:	WOS:A1995RP50600008
Scopus:	2-s2.0-0002647128
РИНЦ:	30845136
Chemical Abstracts:	1995:727102
Chemical Abstracts (print):	123:227390
OpenAlex:	W2043757985
Sciact:	12803

Цитирование в БД:

БД	Цитирований
Scopus	23
OpenAlex	20

Альметрики: