Periodic density functional theory studies of the VO x/TiO 2 (anatase) catalysts: Structure and stability of monomeric species

Surface Science

Volumn 606, Issue 11-12, 2012, Pages 956-964

  Du, Yu Jue ^a   Li, Zhen Hua ^a   Fan, Kang Nian ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

Density functional theory; Structure and stability; VO x TiO 2

Indexed keywords

ANATASE SURFACES; FIVE-COORDINATED; MONOMERIC SPECIES; OXYGEN ATOM; PERIODIC DENSITY FUNCTIONAL THEORY; STABLE SURFACES; SURFACE VANADIA SPECIES; THEORETICAL STUDY; TIO; VANADIA; VANADYL; VO X/TIO 2;

ATOMS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; OXYGEN; STABILITY; VANADIUM; VANADIUM COMPOUNDS;

TITANIUM DIOXIDE;

EID: 84862798148     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2012.02.016     Document Type: Article

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