A first-principles study of H2O adsorption and dissociation on the SrTiO3(100) surface

Molecular Simulation

Volumn 36, Issue 7-8, 2010, Pages 604-617

  Hinojosa, Beverly Brooks ^a   Van Cleve, Tim ^a   Asthagiri, Aravind ^a  

^a J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

Author keywords

density functional theory; oxide surfaces; SrTiO3; water

Indexed keywords

DFT CALCULATION; DFT STUDY; DIMER CONFIGURATION; EXPERIMENTAL STUDIES; FIRST-PRINCIPLES STUDY; HARTREE-FOCK; OXIDE SURFACE; SRTIO; SRTIO3; STABILISATION; SUPER CELL; TIO; WATER CONFIGURATION;

ADSORPTION; DISSOCIATION; MONOLAYERS; STRONTIUM ALLOYS;

DENSITY FUNCTIONAL THEORY;

EID: 77955453879     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927021003762746     Document Type: Article

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