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.