Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces

Journal of Chemical Physics

Volumn 137, Issue 8, 2012, Pages

  Akhade, Sneha A ^a   Kitchin, John R ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL CORRELATION; D-BAND CENTERS; DENSITY FUNCTIONAL THEORY IN THE GENERALIZED GRADIENT APPROXIMATION; DESCRIPTORS; DISSOCIATIVE OXYGEN ADSORPTION; EFFECTS OF STRAINS; OXIDATION STATE; REACTION ENERGY; SURFACE ELECTRONIC STRUCTURES; VACANCY FORMATION ENERGIES;

CHROMIUM; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC STRUCTURE; FILLING; GAS ADSORPTION; MANGANESE; OXYGEN; OXYGEN VACANCIES; PEROVSKITE; SCANDIUM;

OXIDATION;

EID: 84865730756     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4746117     Document Type: Article

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