Thermodynamics of Li–N–H system for hydrogen storage: A theoretical and experimental study

In the present work, electronic structure, chemical bonding and thermal stability of Li–N–H system for hydrogen storage were calculated by a first principle approach. On the basis of the thermal analysis of this system, pressure–composition–temperature (PCT) isotherm measurements of hydrogen desorption were performed and analyzed. The theoretical and experimental enthalpies of this system were calculated as −75.67 and −69.17 kJ/mol of H2, which agree well with other corresponding findings of −73.6 and 66.1 kJ/mol of H2, respectively. The theoretical and experimental values of desorption enthalpies in this study are reasonably agreeable with each other.