确定二元合金系特征原子序列的方法

THE METHOD TO DETERMINE CHARACTERISTIC ATOM SEQUENCES OF BINARY ALLOY SYSTEM

以Pt-Ru合金系为例,指出了确定二元合金系特征原子序列的方法,根据无序合金的品格常数和生成热的实验值,选择合适的方程作为其能量和体积的相互作用方程,然后即可确定合金系特征原子序列的基本信息,便可阐明并设计无序、有序合金的结构和性质,对于Pt-Ru合金系,能实现电子结构和催化性能的关联,随配位Ru原子的增加,合金势能降低,稳定性增强,d空穴增加,品格常数减小,催化活性增强。

The method to determine characteristic atom sequences of binary alloy system was pointed out by taking Pt-Ru alloy system as an example. On the basis of the experimental lattice constants and heats of formation the energy and volume interaction optimum functions were chosen, and then the basic information of characteristic atom sequences was determined. The structures and properties of disordered and ordered alloy could be expounded and designed. The correlation between electronic structure and catalytic performance of Pt-Ru alloy was discussed, for example, with the increase in the number of coordination atom Ru, the potential energy decreases, stability increases, dorbital vacancy increases and the lattice constants decrease, which lead to strengthen catalytic activity of Pt-Ru alloy.