HYDROGEN OCCLUDING MATERIAL DESIGNING METHOD

摘要

PROBLEM TO BE SOLVED: To provide a hydrogen occluding material designing method for efficiently developing a novel hydrogen occluding material. SOLUTION: The hydrogen occluding material designing method include a stable structure determining step for optimizing a candidate material becoming the candidate of the novel hydrogen occluding material, the hydride of the candidate material and the crystal structure of a hydrogen molecule to determin the stable structure of respective ones an energy calculating step for calculating the energy of the stable structure of the candidate material, the energy of the stable structure of the hydride and the energy of the stable structure of the hydrogen molecule, a hydride forming heat calculating step for calculating hydride forming heat in the hydrogenation reaction of the candidate material from the calculated energies of the respective stable structures and a judge step for judging whether the candidate material becomes the novel hydrogen occluding material from the value of the calculated hydride forming heat. COPYRIGHT: (C)2005,JPO&NCIPI