We report a systematic study of ternary Pd_aCu_bAu_c clusters, with a+b+c=7. The optimized geometries, binding energy per atom, excess binding energy, electrostatic potential surfaces and the physical adsorption behavior of H₂ were analyzed by density function theory calculation with TPSSTPSS functional and SDD basis set. Pd_aCu_bAu_c clusters with more Au atoms exhibit lower binding energy per atom. The average bond distance reduces with increasing Cu content. For Pd_aCu_bAu_c-H₂ clusters, the site precedence for the molecular H₂ adsorption follows the order Pd>Cu>Au. The adsorption energy correlates linearly with the elongation of H-H distance.

我们报告了对a + b + c = 7的三元Pd _a Cu _b Au _c团簇的系统研究。通过使用TPSSTPSS函数和SDD基组的密度函数理论计算，分析了H ₂的最佳几何构型，每个原子的结合能，过量的结合能，静电势面以及H ₂的物理吸附行为。具有更多Au原子的Pd _a Cu _b Au _c团簇每个原子的结合能较低。平均键距随着Cu含量的增加而减小。对于Pd _a Cu _b Au _c -H ₂簇，分子H ₂吸附的位置优先顺序为Pd> Cu> Au。吸附能与HH距离的延长呈线性关系。