A DFT study on the distributions of Al and Brönsted acid sites in zeolite MCM-22

Journal of Molecular Catalysis A: Chemical

Volumn 338, Issue 1-2, 2011, Pages 24-32

  Li, Yan ^a,b   Guo, Wenping ^c   Fan, Weibin ^a   Yuan, Shuping ^a,d   Li, Junfen ^a   Wang, Jianguo ^a   Jiao, Haijun ^a,e   Tatsumi, Takashi ^f  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c XIAMEN UNIVERSITY   (China)

^d QINGDAO UNIVERSITY   (China)

^e UNIVERSITY OF ROSTOCK   (Germany)

^f TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

Br nsted acid; Density functional theory; MCM 22; ONIOM method; Zeolite

Indexed keywords

ACID SITE; CO ADSORPTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DFT STUDY; H-BONDED; H-MCM-22; MCM-22; ONIOM METHOD; VIBRATIONAL FREQUENCIES;

ADSORPTION; ALUMINUM; SODIUM;

DENSITY FUNCTIONAL THEORY;

EID: 79952760665     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2011.01.018     Document Type: Article

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