摘要
Using the one-atom theory (OA), the atomic state of Pt-electrocatalyst with fcc structure was determined as follows: [Xe] (5dn)6.48 (5dc)2.02 (6sc)1.48(6sf)0.02. The atomic states of this metal with hcp and bcc structures of primary characteristic crystals and liquid state was also studied. According to its atomic states, the relationship between the atomic states and crystalline structure, catalytic performance and conductivity was explained qualitatively. The potential curve, the temperature dependence of bulk modulus and linear thermal expansion coefficient of fcc-Pt were calculated quantitatively.
Using the one-atom theory (OA), the atomic state of Pt-electrocatalyst with fcc structure was determined as follows: [Xe] (5d n)6.48 (5d c)2.02 (6s c)1.48(6s f)0.02. The atomic states of this metal with hcp and bcc structures of primary characteristic crystals and liquid state was also studied. According to its atomic states, the relationship between the atomic states and crystalline structure, catalytic performance and conductivity was explained qualitatively. The potential curve, the temperature dependence of bulk modulus and linear thermal expansion coefficient of fcc-Pt were calculated quantitatively.
基金
supported by the National Natural Science Foundation of China(Grant Nos.50271085 and 50471058)
the Natural Science Foundation of Hunan Province(Grant No.04FJ2002).
