Published July 2003
| Version v1
Journal article
Hydrogenolysis of alkane C-C bonds on zirconium hydride centers stabilized on the surface of SiO2: a density functional theory study
- 1. Moskovskij Gosudarstvennyj Univ. im. M.V. Lomonosova, Khimicheskij Fakultet, Moscow (Russian Federation)
Description
Model reactions of hydrogenolysis of linear alkanes (propane, n-butane and n-pentane) on zirconium hydrides (≡Si-O)3ZrIVH, (≡Si-O)2ZrIVH2 and (≡Si-O)2ZrIIIH, immobilized on silica surface, were studied using the density functional theory (DFT). It is shown that probability of hydrogenolysis occurrence on monohydride centers (≡Si-O)3ZrIVH is low; centers (≡Si-O)2ZrIVH2 and (≡Si-O)2ZrIIIH, on the contrary, may play the role of effective catalysts of the process
Abstract (Russian)
Методом функционала плотности (DFT) исследованы модельные реакции гидрогенолиза линейных алканов (пропана, н-бутана и н-пентана) на гидридах циркония (≡Si-O)3ZrIVH, (≡Si-O)2ZrIVH2 и (≡Si-O)2ZrIIIH, иммобилизованных на поверхности кремнезема. Показано, что вероятность протекания процесса гидрогенолиза на моногидридных центрах (≡Si-O)3ZrIVH мала; центры (≡Si-O)2ZrIVH2 и (≡Si-O)2ZrIIIH, напротив, могут выступать в роли эффективных катализаторов этого процессаAdditional details
Additional titles
- Original title (Russian)
- Gidrogenoliz C-C-svyazej alkanov na tsirkonijgidridnykh tsentrakh, stabilizirovannykh na poverkhnosti SiO
Publishing Information
- Journal Title
- Zhurnal Fizicheskoj Khimii
- Journal Volume
- 77
- Journal Issue
- 7
- Journal Page Range
- p. 1269-1275
- ISSN
- 0044-4537
- CODEN
- ZFKHA9
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 37020015
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ACTIVATION ENERGY; ALKANES; CATALYSTS; CHEMICAL COMPOSITION; CHEMICAL REACTION KINETICS; MOLECULAR STRUCTURE; REACTION INTERMEDIATES; THERMODYNAMIC PROPERTIES; VALENCE; ZIRCONIUM COMPLEXES; ZIRCONIUM HYDRIDES; ZIRCONIUM SILICATES
- Descriptors DEC
- COMPLEXES; ENERGY; HYDRIDES; HYDROCARBONS; HYDROGEN COMPOUNDS; KINETICS; ORGANIC COMPOUNDS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; REACTION KINETICS; SILICATES; SILICON COMPOUNDS; TRANSITION ELEMENT COMPLEXES; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM COMPOUNDS
Optional Information
- Notes
- 18 refs., 3 figs., 3 tabs.