Pt/Au(111)表面合金电化学稳定性的第一性原理研究

利用密度泛函理论(DFT)对Pt/Au (111)表面合金的电化学稳定性进行了初步研究。形成能计算结果表明,Au与Pt不易在块体中形成合金,但能在Pt (111)面形成表面合金。溶解电位计算结果进一步表明,Pt/Au (111)面上Pt原子的溶解电位与其第一近邻Au原子数有很好的线性关系,而Au对第二近邻及更远近邻的Pt溶解电位的影响可忽略。这些结果意味着可建立表面配位环境与表面原子溶解电位间的标度关系,为揭示表面合金的"结构-电化学稳定性"构型关系奠定了基础。

First-principles computational study of stability on Pt/Au(111) surface

The electrochemical stability of Pt/Au(111) surface alloy was studied by density functional theory(DFT). The formation energy calculation results show that Au and Pt are not easy to form an alloy in the bulk, but can form a surface alloy on the Pt(111). The calculation results of dissolved potential further indicate that the dissolution potential of Pt atoms on the Pt/Au(111) has a good linear relationship with the number of first neighboring Au atoms, and the effect of Au on the Pt dissolution potential of the second nearest neighbor and more distant neighbors.These results imply that the scale relationship between the surface coordination environment and the surface atomic dissolution potential can be established, which lays a foundation for revealing the" structural-electrochemical stability" configuration relationship of the surface alloy.