(1. 中南大学 化学化工学院，长沙 410083；
2. 中南大学 材料科学与工程学院，长沙 410083)
摘 要: 依据特征晶体理论(CC)确定Pt-Ru合金系中的特征原子序列和特征晶体序列的电子结构、势能、原子体积、晶格常数和结合能等，研究合金催化剂的稳定性、催化性能及成分配比；计算Pt-Ru有序合金中Pt和Ru配比分别为3׃1、1׃1和1׃3的合金的势能和晶格常数，并分析组元Pt的组态变化；计算Pt-Ru无序合金的平均性质和组元Pt的电子结构。研究结果表明：随着Ru含量的增加，势能降低，合金稳定性增强，晶格常数随之减小，组元Pt的d空穴增加，提高了催化活性；合金中Pt与Ru的最佳原子个数之比约为1׃1。
关键字: Pt-Ru合金；电子结构；催化性能
Pt-Ru alloy system
（1. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China;
2. School of Materials Science and Engineering, Central South University, Changsha 410083, China）
Abstract:Using the characteristic crystal theory(CC), the electronic structures, potential energies, atomic volumes, lattice constants and cohesive energies of characteristic atom sequences and characteristic crystal sequences of Pt-Ru alloy were determined. The stability，catalytic performance and ratio of composition of alloy catalyst were discussed. The potential energies and lattice constants of Pt-Ru ordered alloys in which the atomic ratios of Pt to Ru are 3׃1, 1׃1 and 1׃3, respectively, were calculated. The configuration of component Pt was analyzed. The average properties of Pt-Ru disordered alloys and electronic structures of Pt-component were calculated. The results show that when the content of Ru increases, the potential energy decreases, the stability increases, the lattice constant decreases and the d-orbital vacancy is enlarged, which is advantageous to reaction. The most proper atomic ratio of composition of alloy as catalyst is 1׃1.
Key words: Pt-Ru alloy; electronic structure; catalytic performance
