Application of X/sub. cap alpha. /-scattered-wave method to the analysis of electronic structure of catalysts for hydrogenation processes and selective hydrogenation of unsaturated compounds. II. Modeling of electronic structure of palladized alumina catalyst

Journal Article · Sat Jan 01 00:00:00 EST 1983 · Kinet. Catal. (Engl. Transl.); (United States)

OSTI ID:6566905

Gagarin, S G; Gubskii, A L; Kovtun, A P; Kirchko, A A; Sachenko, V P

The SCF-X/sub ..cap alpha../-SW method has been used within the framework of the cluster model to calculate the electronic structure of Pd/Al/sub 2/O/sub 3/. The structure of the energy levels of the system and their partial composition are consistent with the x-ray photoelectron spectrum of the catalyst. It has been shown that the interaction of the metal with the support is manifested in the formation of a zone of admixed states located in the upper part of the valence band of Al/sub 2/O/sub 3/, having a decreased density close to the Fermi level of the metal. The free states of the supported Pd are located in the forbidden band of the support.

• Research Organization: Inst. of Fossil Fuels, Moscow, USSR
• OSTI ID: 6566905
• Journal Information: Kinet. Catal. (Engl. Transl.); (United States), Vol. 24:4; Other Information: Translated from Kinet. i Katal., 24: No. 4, 819-826(Jul-Aug 1983)
• Country of Publication: United States
• Language: English

Related Subjects

03 NATURAL GAS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALKENES
HYDROGENATION
ALUMINIUM OXIDES
CATALYTIC EFFECTS
AROMATICS
PALLADIUM
CATALYSIS
CATALYST SUPPORTS
EXPERIMENTAL DATA
ALUMINIUM COMPOUNDS
CHALCOGENIDES
CHEMICAL REACTIONS
DATA
ELEMENTS
HYDROCARBONS
INFORMATION
METALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PLATINUM METALS
TRANSITION ELEMENTS
033000* - Natural Gas- Properties & Composition
400301 - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)