Ni-O-H系の反応力場構築とNiO還元反応の分子動力学解析

抄録

A sintered body of nickel and yttria-stabilized zirconia used for electrodes of solid oxide fuel cells is prepared by sintering and reducing powders of nickel oxide and yttria-stabilized zirconia. At this time, it is known that the fine structure of nickel is affected by various conditions of the reduction reaction, and the fine structure greatly affects the power generation efficiency. In this study, we construct reaction force field for nickel oxide reduction reaction analysis, and carry out molecular dynamics simulation of reduction of nickel oxide under hydrogen environment. We discuss the influence of temperature and crystal orientation on the reduction process of nickel oxide.