金属Ni、Pd、Pt的原子状态和性质

Atomic States and Properties of Ni,Pd and Pt Metals

依据纯金属单原子理论(OA)确定了面心立方结构(fcc)金属Ni、Pd、Pt的原子状态依次为:[Ar](3dn)2.69(3dm)0.66(3dc)5.24(4sc)0.25(4sf)1.16,[Kr](4dn)5.98(4dc)2.23(5sc)1.56(5sf)0.23,[Xe](5dn)6.48(5dc)2.02(6sc)1.48(6sf)0.02,由这种原子状态计算的晶格常数、结合能、体弹性模量等结果与实验值符合较好。在此基础上定性解释了金属Ni、Pd、Pt的原子状态与物理性质的差异及催化性能的关系,通过计算得到了金属Ni、Pd、Pt的势能曲线,以及线热膨胀系数和比热等物理性质随温度变化的曲线。

Using the One-Atom theory（OA）, the atomic states of pure Ni, Pd and Pt metals with fcc structure are determined as follows respectively： [Ar]（3dn）^2.69（3dm）^0.66 （3dc）^5.24 （4Sc）^0.25（4Sf）^1.16, [Kr] （4dn）^5.98 （4dc）^2.23 （5Sc）^1.56（5sf）^0.23 and [Xe]（5dn）^6.48（5dc）^2.02 （6sc）^1.48（6sf）^0.02. According to their atomic states, the calculation results of lattice constant, bonding energy and bulk modulus of elasticity are in excellent agreement with experimental values. The relationship between the atomic states with the differences of physical properties and catalytic performances is explained qualitatively. The potential curve of Ni, Pd, Pt, and the linear thermal expansion coefficient and specific heat of Ni, Pd, Pt as a function of temperature are calculated quantitatively.