Oxygen reduction catalyst evaluation method and selection method, and oxygen reduction catalyst

摘要

PROBLEM TO BE SOLVED: To provide a method for evaluating the oxygen reduction catalyst of a titanium oxide which has a rutile type or anatase type crystal structure and in which some of titanium elements are substituted by other elements, a method for selecting the other elements, and an oxygen reduction catalyst high in catalytic activity.SOLUTION: Provided is a method for evaluating the oxygen reduction catalyst of a titanium oxide having a rutile or anatase crystal structure, regarding the titanium oxide, some of titanium elements are substituted by other elements, it has an impurity level occupied with electrons derived from the substitution, oxygen molecules are adsorbed on the titanium atoms on the surface of the titanium oxide, it has the level of a new hybrid orbital made by the 2p orbital of the oxygen molecules and the 3d orbital of the titanium atoms, and the impurity level and the level of the hybrid orbital are acquired by simulation analysis. By using the method for evaluating the oxygen reduction catalyst, an oxygen reduction catalyst high in catalytic activity is selected.SELECTED DRAWING: Figure 2