A DFT study of acetonitrile adsorption and decomposition on the TiO 2 (110) surface

International Journal of Quantum Chemistry

Volumn 111, Issue 5, 2011, Pages 915-922

  Zou, Xiu Juan ^a   Ding, Kai Ning ^a,b   Zhang, Yong Fan ^a,b   Li, Jun Qian ^a,b  

^a FUZHOU UNIVERSITY   (China)

^b FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

Author keywords

acetonitrile; adsorption; DFT; TiO2 (110) surface

Indexed keywords

ACETONITRILE ADSORPTION; C-C BONDS; DFT; DFT STUDY; ELECTRON DONORS; FIRST-PRINCIPLES CALCULATION; REACTION MECHANISM; TIO; TIO2 (110) SURFACE;

ADSORPTION;

ACETONITRILE;

EID: 79551570700     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22454     Document Type: Article

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