H_(2)O分子在Cu(110)和Ni(110)表面吸附与解离行为的理论研究

Theoretical study on the adsorption and dissociation behavior of H_(2)O molecule on Cu(110)and Ni(110)surfaces

使用密度泛函理论方法研究了Cu(110)和Ni(110)表面上H_(2)O分子的解离反应.在Cu(110)面上,H原子和OH物种在短桥位稳定吸附,O原子在洞位稳定吸附.在Ni(110)表面上,H原子和O原子在洞位稳定吸附,OH物种在短桥位稳定吸附.H_(2)O分子在Cu和Ni表面的顶位稳定吸附,且平行于金属表面.对于H_(2)O的解离反应,在Cu(110)和Ni(110)表面上,水分子的最终解离产物为OH和H.这些结果可以为进一步了解和研究水与金属表面之间的相互作用提供有利的理论基础.

Dissociation reaction of H_(2)O molecule on the surfaces of Cu(110)and Ni(110)was studied using density functional theory.On the Cu(110)surface,H atom and OH species are adsorbed stably at short bridge sites,and O atom is stably adsorbed at highly coordinated hole site.On the Ni(110)surface,H atom and O atom are adsorbed stably at the highly coordinated holes,and OH species is stably adsorbed at the short bridge site.H_(2)O molecule is adsorbed at the top site on the Cu and Ni surfaces in a horizontal direction.For the dissociation reaction of H_(2)O,the final dissociation products of water molecules are OH and H on the Cu(110)and Ni(110)surfaces.These results can provide a favorable theoretical basis for further understanding and studying the interaction between water and metal surfaces.