Electronic structure and reactivity in water splitting of the iron oxide dimers and their hexacarbonyls: A density functional study

Journal of Chemical Physics

Volumn 140, Issue 2, 2014, Pages

  Uzunova, Ellie L ^a   Mikosch, Hans ^b  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; B3LYP DENSITY FUNCTIONAL; DENSITY-FUNCTIONAL STUDY; ELECTRON EXCITATIONS; HIGH-ELECTRON-DENSITY; LIGAND-TO-METAL CHARGE TRANSFERS; SINGLET AND TRIPLET STATE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CARBONYLATION; CHEMICAL BONDS; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; IRON OXIDES; ISOMERS; OXIDATION; PEROXIDES; QUANTUM CHEMISTRY;

ADSORPTION;

EID: 84892623622     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4858462     Document Type: Article

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94. 2 and their hexacarbonyls are summarized in Table VIIIS.