Dissociation of methanol on hydroxylated TiO2-B (1 0 0) surface: Insights from first principle DFT calculation

Catalysis Today

Volumn 165, Issue 1, 2011, Pages 32-40

  Liu, Weijia ^a   Wang, Jian Guo ^b   Guo, Xiaojing ^a   Fang, Wei ^a   Wei, Mingjie ^a   Lu, Xiaohua ^a   Lu, Linghong ^a  

^a NANJING TECH UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Ab initio; Dissociation; Formaldehyde; Methanol; Surface hydroxyl group; TiO2 B (1 0 0)

Indexed keywords

AB INITIO; ACTIVATION BARRIERS; ADSORPTION ENERGIES; BOND SCISSIONS; BRIDGING OH GROUPS; DFT CALCULATION; DIRECT USE; DISSOCIATIVE ADSORPTION; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES; HYDROGEN ATOMS; HYDROGEN GENERATIONS; HYDROXYL GROUPS; HYDROXYLATED SURFACES; IN-SITU HYDROGENATION; MOLECULAR ADSORPTION; O-H BOND; OH GROUP; PHOTOCATALYTIC REACTIONS; PROTON CHANNELS; PROTON MIGRATION; SURFACE HYDROXYL GROUP; TIO;

ADSORPTION; CALCULATIONS; DISSOCIATION; FORMALDEHYDE; HYDROGEN PRODUCTION; HYDROXYLATION; PROTONS;

METHANOL;

EID: 79955409466     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2011.01.016     Document Type: Conference Paper

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