Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces

Molecular Simulation

Volumn 35, Issue 10-11, 2009, Pages 920-927

  Miller, Spencer D ^a   Kitchin, John R ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Adsorption; Cluster expansions; Density functional calculations; Gold; Oxygen; Platinum

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION SITE; CLUSTER EXPANSION; CONFIGURATIONAL SPACES; CROSS VALIDATION; DENSITY-FUNCTIONAL CALCULATIONS; HEATS OF FORMATION; OXYGEN ADSORPTION; PREDICTIVE POWER; PT(111); STRUCTURAL MOTIFS; TWO-DIMENSIONAL CLUSTERS; UNIT CELLS;

DENSITY FUNCTIONAL THEORY; EXPANSION; GAS ADSORPTION; GOLD COMPOUNDS; OXYGEN; PHASE DIAGRAMS; PLATINUM; PROBABILITY DENSITY FUNCTION; STRUCTURAL METALS; TWO DIMENSIONAL;

PLATINUM COMPOUNDS;

EID: 73149124752     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020902833137     Document Type: Conference Paper

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