Anatase and rutile surfaces with adsorbates representative of acidic and basic conditions

Surface Science

Volumn 582, Issue 1-3, 2005, Pages 173-188

  Barnard, A S ^a   Zapol, P ^a   Curtiss, L A ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Chemisorption; Density functional calculations; Low index single crystal surfaces; Surface free energy; Surface relaxation and reconstruction; Surface stress; Titanium dioxide

Indexed keywords

ADSORPTION; CHEMISORPTION; FREE ENERGY; INTERFACIAL ENERGY; PARTICLE SIZE ANALYSIS; PASSIVATION; PROBABILITY DENSITY FUNCTION; TITANIUM DIOXIDE;

DENSITY FUNCTIONAL CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; SURFACE FREE ENERGY; SURFACE RELAXATION AND RECONSTRUCTION; SURFACE STRESS;

SURFACE CHEMISTRY;

EID: 17944376754     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.03.014     Document Type: Article

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