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.