第一原理分子動力学法によるZrO_2表面上でのプロトン輸送機構の解明

抄録

H_2O adsorption on cubic ZrO_2(110) surface is analyzed by ab initio molecular dynamic simulation to discuss the hydration process and proton migration on oxide surface. Proton migration is observed on the surface, because protons are released by adsorbed H_2O molecules which work as bronsted acid and attracted by monodentate hydroxyl species as it is bronsted base.