Density functional theory study of ethylene adsorption on clean anatase TiO2 (001) surface

Surface Science

Volumn 619, Issue , 2014, Pages 59-66

  Shukri, Ganes ^a   Kasai, Hideaki ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Adsorption configuration; Anatase; Density functional theory; Ethylene; TiO2

Indexed keywords

ADSORPTION ENERGIES; BONDED INTERACTIONS; DENSITY FUNCTIONAL THEORY STUDIES; FIRST-PRINCIPLES CALCULATION; PLANAR CONFIGURATIONS; STABLE CONFIGURATION; TIO; VIBRATIONAL FREQUENCY ANALYSIS;

ADSORPTION; BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; TITANIUM DIOXIDE; VAN DER WAALS FORCES;

ETHYLENE;

EID: 84887990089     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.09.022     Document Type: Article

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