DEVELOPMENT OF ALL-ELECTRON MIXED-BASIS AB-INITIO PROGRAM TOMBO AND APPLICATION FOR DEVELOPING HYDROGEN STORAGE MATERIALS

摘要

It is said that using the spillover process is efficient to enhance the hydrogen storage capacity of hydrogen storage materials. In the process, hydrogen is transferred from a metal catalyst to hydrogen storage materials. It is important to analyze the dynamics of a dissociation pathway of molecules on a metal nanoparticles catalyst considering electronic excited states. The purpose of the present study is clarification of the dynamics of the spill-over process by explicit consideration of the excited states to improve hydrogen storage capacity to higher densities (6wt.% or more) in order to facilitate practical use. Dissociation process of hydrogen molecule on metal calatyst is studied. Although there are many previous theoretical studies on the dissociation processes of molecules, they are static simulations based on the electronic ground state.