Computational studies of the Geometry and electronic structure of an all-inorganic and homogeneous tetra-Ru-Polyoxotungstate catalyst for water oxidation and its four subsequent one-electron oxidized forms

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 535-542

  Quiñonero, David ^a,b   Kaledin, Alexey L ^a   Kuznetsov, Aleksey E ^a   Geletii, Yurii V ^a   Besson, Claire ^a,c   Hill, Craig L ^a   Musaev, Djamaladdin G ^a  

^a EMORY UNIVERSITY   (United States)

^b UNIVERSITAT DE LES ILLES BALEARS   (Spain)

^c Université Pierre et Marie Curie   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING ORBITAL; CLOSE-IN; COMPUTATIONAL STUDIES; DENSITY FUNCTIONALS; EXPERIMENTAL DATA; HIGH SPIN STATE; LINEAR DEPENDENCE; LOW LYING ELECTRONIC STATE; NANO-SIZED; NEGATIVE CHARGE; ONE-ELECTRON OXIDATION; ORBITALS; OXIDATION AND REDUCTION; OXIDATION POTENTIALS; OXIDATION STATE; POLYOXOTUNGSTATES; TRANSITION-METAL CLUSTERS; UNDER WATER; WATER OXIDATION;

CATALYSIS; CATALYSTS; COMPUTATIONAL GEOMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STATES; ELECTRONIC STRUCTURE; OXYGEN; REACTION INTERMEDIATES; SPIN DYNAMICS; TRANSITION METALS;

OXIDATION;

EID: 75249089906     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907471h     Document Type: Article

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