中文摘要：

采用基于密度泛函理论的第一性原理方法,研究了O2在Ta-Fe共掺杂的Pd基核壳结构纳米线催化剂（简写为Ta3Fe1@Pd20）上的吸附和解离。研究结果表明,O2的解离势垒只有0.43e V,很容易在Ta3Fe1@Pd20上解离。

英文摘要：

The adsorption and dissociation of O2 molecule on the Ta- Fe co- doped Pd- based core- shell nanowire catalyst（ Ta3Fe1@ Pd20） are studied by using the first- principles method based on density functional theory. It is found that the dissociation barrier of O2 is only 0. 43 e V which indicates that the O2 can easily dissociate on the Ta3Fe1@ Pd20 nanowire.