Quantum-chemical investigation of mechanism of dehydroxylation of crystalline and amorphous aluminosilicates
Journal Article
·
· Kinet. Catal. (Engl. Transl.); (United States)
OSTI ID:7005316
Within the framework of the cluster approach and the semiempirical SCF MO LCAO method in the CNDO/BW valence approximation, possible pathways have been compared for the dehydroxylation of aluminosilicate systems. It has been shown that dehydroxylation as a result of splitting of a water molecule from an acidic bridge hydroxyl group and a more basic terminal group Al-OH is the most energyfavorable. Apparently, such a dehydroxylation pathway is primarily characteristic for amorphous aluminosilicates. Typical of crystalline aluminosilicates at moderate heat-treating temperature is dehydroxylation through splitting of a water molecule from an acidic bridge hydroxyl group and a neutral Si-OH group; at higher temperatures, there is a possible pathway of dehydroxylation of highsilica zeolites as a result of condensation of two acidic surface hydroxyls.
- Research Organization:
- N.D. Zelinskii Institute of Organic Chemistry, Acad. of Sci, Moscow
- OSTI ID:
- 7005316
- Journal Information:
- Kinet. Catal. (Engl. Transl.); (United States), Journal Name: Kinet. Catal. (Engl. Transl.); (United States) Vol. 27:1,PT. 1; ISSN KICAA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Quantum-chemical calculation of surface structures on a hydroxylated aluminosilicate gel
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
Comparative quantum-chemical analysis of the electronic structure of the ethyl fragment in ethylsulfuric acid and in an ethoxy structure on the surface of a high-silicon zeolite
Journal Article
·
Tue Oct 01 00:00:00 EDT 1985
· Kinet. Catal. (Engl. Transl.); (United States)
·
OSTI ID:7150820
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
·
Sun Feb 28 23:00:00 EST 1982
· Kinet. Catal. (Engl. Transl.); (United States)
·
OSTI ID:7083243
Comparative quantum-chemical analysis of the electronic structure of the ethyl fragment in ethylsulfuric acid and in an ethoxy structure on the surface of a high-silicon zeolite
Journal Article
·
Fri Feb 28 23:00:00 EST 1986
· Kinet. Catal. (Engl. Transl.); (United States)
·
OSTI ID:5188567
Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALUMINIUM COMPOUNDS
ALUMINIUM SILICATES
BROENSTED ACIDS
CATALYSTS
CATALYTIC EFFECTS
CHEMICAL REACTION KINETICS
ELECTRONIC STRUCTURE
HYDROGEN COMPOUNDS
HYDROXYL RADICALS
INORGANIC ACIDS
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
KINETICS
LEWIS ACIDS
MATERIALS
MECHANICS
MINERALS
OXYGEN COMPOUNDS
QUANTUM MECHANICS
RADICALS
REACTION KINETICS
REMOVAL
SEPARATION PROCESSES
SILICATES
SILICON COMPOUNDS
ZEOLITES
400201* -- Chemical & Physicochemical Properties
ALUMINIUM COMPOUNDS
ALUMINIUM SILICATES
BROENSTED ACIDS
CATALYSTS
CATALYTIC EFFECTS
CHEMICAL REACTION KINETICS
ELECTRONIC STRUCTURE
HYDROGEN COMPOUNDS
HYDROXYL RADICALS
INORGANIC ACIDS
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
KINETICS
LEWIS ACIDS
MATERIALS
MECHANICS
MINERALS
OXYGEN COMPOUNDS
QUANTUM MECHANICS
RADICALS
REACTION KINETICS
REMOVAL
SEPARATION PROCESSES
SILICATES
SILICON COMPOUNDS
ZEOLITES