SELECTION METHOD OF SUBSTITUENT ELEMENT FOR LITHIUM COMPOSITE OXIDE, LITHIUM COMPOSITE OXIDE AND LITHIUM ION SECONDARY BATTERY

摘要

PROBLEM TO BE SOLVED: To provide a selection method of a substituent element for a lithium composite oxide capable of suppressing reaction with moisture.SOLUTION: There is provided a selection method of a substituent element for a lithium composite oxide comprising: a solid-solution propriety determination step of determining whether a candidate element is accommodated in a nickel site when substituting the candidate element for nickel in a lithium composite oxide LiMO(M includes nickel); an adsorption energy determination step of determining whether an absorption energy Ea of water molecule on a crystal surface when substituting the candidate element for nickel in a lithium composite oxide is smaller than an absorption energy Eb of water molecule on a crystal surface in the lithium composite oxide before substituting the candidate element for nickel; and a selection step of selecting a candidate element as a candidate for substituting nickel in a lithium composite oxide when the candidate element is determined to be accommodated in the nickel site at the solid-solution propriety determination step, and when Ea is determined to be smaller than Eb at the adsorption energy determination step.SELECTED DRAWING: None