On the electronic, structural, and thermodynamic properties of Au supported on α -Fe2O3 surfaces and their interaction with CO

Journal of Chemical Physics

Volumn 143, Issue 3, 2015, Pages

  Nguyen, Manh Thuong ^a   Farnesi Camellone, Matteo ^b   Gebauer, Ralph ^a  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b IOM CNR LABORATORIO TASC   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CHEMICAL POTENTIAL; CHEMICAL STABILITY; DENSITY FUNCTIONAL THEORY; DIMERS; ELECTRONIC STRUCTURE; IRON COMPOUNDS; MOLECULES; MONOMERS; OXYGEN; STRUCTURAL OPTIMIZATION; THERMODYNAMIC PROPERTIES; THERMODYNAMICS; VACANCIES;

AB INITIO THERMODYNAMICS; DENSITY FUNCTIONAL THEORY IN THE GENERALIZED GRADIENT APPROXIMATION; FIRST-PRINCIPLES CALCULATION; PERDEW-BURKE-ERNZERHOF; RELATIVE STABILITIES; RICH CONDITIONS; STRUCTURE OPTIMIZATION; THERMODYNAMICALLY STABLE;

OXYGEN VACANCIES;

EID: 84937239146     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4926835     Document Type: Article

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