Hydroxide ions at the water/anatase TiO2(101) interface: Structure and electronic states from first principles molecular dynamics

Langmuir

Volumn 26, Issue 13, 2010, Pages 11518-11525

  Cheng, Hongzhi ^a   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANATASE SURFACES; ANATASE TIO; ATOMIC CONFIGURATION; BULK WATER; DENSITIES OF STATE; ELECTRONIC ENERGY LEVELS; ENERGY LEVEL; FIRST PRINCIPLES MOLECULAR DYNAMICS; H-BONDS; HYDROXIDE IONS; INTERFACE ELECTRONIC STRUCTURE; LIQUID WATER; PHOTOCATALYTIC REACTIONS; POINT OF ZERO CHARGE; THERMAL FLUCTUATIONS; TIME-SCALES; TIO; UV LIGHT; VALENCE BAND EDGES; WATER MOLECULE;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IONS; MOLECULAR DYNAMICS; REACTION KINETICS; SURFACE REACTIONS; TITANIUM; TITANIUM DIOXIDE;

PHASE INTERFACES;

HYDROXIDE; HYDROXIDE ION; TITANIUM; TITANIUM DIOXIDE; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS;

HYDROXIDES; MOLECULAR DYNAMICS SIMULATION; TITANIUM; WATER;

EID: 77954300013     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la100672f     Document Type: Article

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