Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (10): 913-917.doi: 10.3866/PKU.WHXB20011010

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Ab initio of the Thermodynamic Function for the Hydrogenating of Zirconium-Cobalt Alloy

Luo De-Li;Jiang Gang;Zhu Zheng-He;Meng Da-Qiao;Xue Wei-Dong   

  1. Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065;China Academy of Engineering Physics,Mianyang 621900
  • Received:2001-04-27 Revised:2001-06-28 Published:2001-10-15
  • Contact: Jiang Gang

Abstract: Density functional (B3LYP/SDD) method with relativistic effective core potential (RECP) have been used to optimize the structure of ZrCo and ZrCoH,and to calculate energy E,entropy S and enthalpy H of ZrCoH(D,T).Considering the characteristics of different motion types,the vibration energy or electronic and vibration entropy of the molecules is assumed to be the corresponding values of their solid states.ΔH,ΔS,ΔG and hydrogen isotope equilibrium pressures of the hydrogenating reactions have been calculated based on this approximation.The formation enthalpies for ZrCoH,ZrCoD and ZrCoT at temperature from 398 to 598 K are 82.81 ,81.54 and 80.49 kJ•mol-1 respectively.The results cohere with the experimental results.It means that the present method is somehow reasonable to theoretical study on thermodynamic functions of hydrogen storage materials.

Key words: ZrCo, ZrCoH, Molecule structure, Thermodynamic function, Ab initio