Calculations of chemisorption and the elementary acts of catalytic reactions within the framework of a cluster model. III. Interaction of NH/sub 3/ with silica gel and the H forms of zeolites

Journal Article · Mon Mar 01 04:00:00 EST 1982 · Kinet. Catal. (Engl. Transl.); (United States)

OSTI ID:7083243

Senchenya, I N; Mikheikin, I D; Zhidomirov, G M; Kazanskii, V B

The energetics of the adsorption of ammonia molecules on the acid-base centers of silica gel and aluminosilicates were investigated within the framework of a cluster model and the CNDO/BW method. Calculations show that the most preferred form of adsorption is adsorption of the OH hydrogen atom-ammonia nitrogen atom type. The calculated interaction energies are in good agreement with the experimental data. Hypothetical structures corresponding to H-D heteroexchange of ammonia molecules with the OH groups of terminal and bridged types are examined.

• Research Organization: Academy of Sciences of USSR, Moscow
• OSTI ID: 7083243
• Journal Information: Kinet. Catal. (Engl. Transl.); (United States), Journal Name: Kinet. Catal. (Engl. Transl.); (United States) Vol. 22:5; ISSN KICAA
• Country of Publication: United States
• Language: English

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ADSORBENTS
ALUMINIUM COMPOUNDS
ALUMINIUM SILICATES
AMMONIA
CALCULATION METHODS
CHALCOGENIDES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CHEMICAL SHIFT
CHEMISORPTION
DATA
DEUTERIUM
EXPERIMENTAL DATA
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INFORMATION
ISOTOPES
ISOTOPIC EXCHANGE
KINETICS
LIGHT NUCLEI
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NUCLEI
NUMERICAL DATA
ODD-ODD NUCLEI
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
SEPARATION PROCESSES
SILICA GEL
SILICATES
SILICON COMPOUNDS
SILICON OXIDES
SORPTION
SORPTIVE PROPERTIES
STABLE ISOTOPES
STRUCTURAL MODELS
SURFACE PROPERTIES