A DFT study on peroxo-complex in titanosilicate catalyst: Hydrogen peroxide activation on titanosilicalite-1 catalyst and reaction mechanisms for catalytic olefin epoxidation and for hydroxylamine formation from ammonia

Journal of Physical Chemistry B

Volumn 105, Issue 17, 2001, Pages 3493-3501

  Munakata, Hiroaki ^a   Oumi, Yasunori ^a   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; EPOXIDATION; ETHENE MOLECULE; HYDROXYLAMINE; TITANOSILICATE CATALYST;

ADSORPTION; AMMONIA; BINDING ENERGY; CATALYSTS; CHEMICAL ACTIVATION; DISCRETE FOURIER TRANSFORMS; ELECTRON TRANSITIONS; HYDROGEN PEROXIDE; MOLECULAR STRUCTURE; OLEFINS; OXIDATION; REACTION KINETICS;

TITANIUM COMPOUNDS;

EID: 0035799550     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0022196     Document Type: Article

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