Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (07): 626-630.doi: 10.3866/PKU.WHXB20010711

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Quantum Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Zirconium

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

  1. Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065; Chinese Academy of Engineering Physics,Mianyang 612900
  • Received:2000-12-18 Revised:2001-02-25 Published:2001-07-15
  • Contact: Luo De-Li E-mail:luodeli@china.com

Abstract: Density functional (B3LYP/SDD) method with relativistic effective core potential (RECP) have been used to optimize the structure of ZrH,and to calcula te energy E,entropy S and enthalpy H of ZrH,ZrD and ZrT.Considering the characte ristics of different types of motion,the vibration energy or electronic and vibr ation entropy of the molecules are assumed to be the corresponding values of the ir solid states.ΔH,ΔG,ΔS and hydrogen isotope equilibrium pressures of the hydrogenating reaction have been calculated based on this approximation.The enthalpy of formation of ZrH(s) calculated at 298 K is 161.34 kJ mol-1 which i s close to the experimental value 173.5 kJ mol-1.The results show that the pre sent method is reasonable to the theoretical study of hydrogen storage materials .

Key words: Zr, ZrH, Molecule structure, Thermodynamic function