Ab initio approach for prediction of oxide surface structure, stoichiometry, and electrocatalytic activity in aqueous solution

Journal of Physical Chemistry Letters

Volumn 6, Issue 9, 2015, Pages 1785-1789

  Rong, Xi ^a   Kolpak, Alexie M ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

density functional theory; electrocatalysis; oxygen evolution and reduction reactions; perovskite oxides; surface structure

Indexed keywords

CATALYSTS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTROCATALYSIS; FUEL CELLS; OXYGEN; PHASE INTERFACES; POSITIVE IONS; REDUCTION; SECONDARY BATTERIES; SOLUTIONS; STOICHIOMETRY; SURFACE STRUCTURE;

COMPUTATIONAL MODEL; ELECTROCATALYTIC ACTIVITY; ELECTROCHEMICAL ENERGY CONVERSIONS; ELECTRODE POTENTIALS; EXPERIMENTAL CHARACTERIZATION; PEROVSKITE OXIDES; REDUCTION REACTION; SOLID-LIQUID INTERFACES;

CATALYST ACTIVITY;

EID: 84928990527     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b00509     Document Type: Article

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