金属铑的原子状态、物理性质和热力学性质的研究  

Atomic States,Physical Properties and Thermodynamic Properties of Rhodium

作　　者：彭红建[1] 谢佑卿[2] 

机构地区：[1]中南大学化学化工学院 [2]中南大学材料科学与工程学院,湖南长沙410083

出　　处：《稀有金属》2007年第2期206-210,共5页Chinese Journal of Rare Metals

基　　金：国家自然科学基金资助项目(50271085;50471058);湖南省科技计划项目(06FJ3133)

摘　　要：依据纯金属单原子理论(OA)确定了面心立方结构(fcc)金属Rh的原子状态为[Kr](4dn)4.46(4dc)2.54(5sc)1.61(6sf)0.39,并对金属Rh的密排六方结构(hcp)和体心立方结构(bcc)初态特征晶体及初态液体的原子状态进行了研究,在此基础上解释了Rh的原子状态与晶体结构的关系,通过计算得到了fcc-Rh的势能曲线,线热膨胀系数、晶格常数和结合能等物理性质随温度变化的曲线,同时计算了fcc金属Rh的比热、熵、焓和Gibbs能等热力学性质随温度变化关系的曲线,这些性质理论值与实验值符合较好,为电催化剂及相关材料的优化设计提供了理论指导。Using the one-atom（OA） theory, the atomic state of Rh with for structure was determined as follows： [Kr]（4dn）^4.46（4dc）^2.54（5sc）^1.61（6sf）^0.39. The atomic states of Rh with hcp and bcc structure and primary liquid were also studied. According to its atomic states, the relationship between the atomic states and crystalline structure was explained qualitatively. The potential curve and the temperature dependence of linear thermal expansion coefficient, lattice constant, binding energy of fcc-Rh were calculated quantitatively. The temperature dependence of specific heat, entropy, enthalpy and Gibbs energy of fcc-Rh were calculated quantitatively. Presented data could be helpful for optimum design of Rh ： based electrocatalyst and related metal material.

关 键 词：金属Rh 原子状态 物理性质 热力学性质 

分 类 号：TG146.3[一般工业技术—材料科学与工程]