An Approximation Method for Calculation of the Thermodynamic Function f or Gas-solid Hydrogenating

Key words: 
• hydrogenating /
• thermodynamic function /
• ab initio

Abstract: Density functional (B3LYP/SDD) method with relativistic eff ec tive 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 energ y or electronic motion and vibration entropy of the molecules is assumed to be t he corresponding values of their solid states. ΔH , ΔS , ΔG  and hydrogen isotope equilibrium pressures of ...