O2在 Ta －Fe 共掺杂的 Pd 基核壳结构纳米线催化剂上的吸附和解离

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 eV which indicates that the O2 can easily dissoci-ate on the Ta3Fe1@Pd20 nanowire.%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0.43eV，很容易在 Ta3Fe1＠Pd20上解离。