电催化剂Pt的电子结构和催化性能

依据纯金属单原子(OA)理论确定面心立方结构(fcc)电催化剂Pt的电子结构为xe](5dn)6．48(5dc)2．02- (6sc)1．48(6sf)0．02,与采用第一原理的FP-LMTO和CASTEP等方法所计算的电子结构相比较,其结果非常相近;由OA理论和第一原理方法计算的晶格常数、结合能、体弹性模量等物理参数进行比较,OA理论计算的结果与实验值较符合,而第一原理方法计算的结果与实验值相差较大;在此基础上用OA理论和第一原理方法研究了Pt的电子结构与催化性能的关系,由于d带空穴增多和费米能级附近态密度较高,导致金属Pt的催化性能很好。

Electronic structures and catalytic performance of Pt-electrocatalyst

Using the one-atom (OA) theory,the electronic structures of Pt-electrocatalyst with fcc structure was determined as follows:Xe](5dn)6.48 (5dc)2.02 (6sc)148(6sf)0.02.Compared to the result obtained by the first-principle method such as FP-LMTO,CASTEP,their results are in good agreement with each other.Comparing the calculations of physical properties such as lattice constants,cohesive energy and bulk modulus by OA method and first-principle method, the result obtained by OA method is in excellent agreement with experimental value,but the result obtained by first-principle method is not accordable.The relationship between the electronic structures and catalytic performance was explained qualitatively by OA method and first principle method according to its electronic structures.Because the d-orbital vacancies increases and static density is high around Fermi energy band,Pt has good catalytic performance.