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