Thermodynamics of the dehydrogenation of the LiBH4–YH3 composite: Experimental and theoretical studies

Pressure–composition–temperature curves were constructed for the dehydrogenation of the LiBH4–YH3 composite. The Van’t Hoff plot of the plateau pressure values showed that the reaction enthalpy and entropy were 51 kJ/mol H2 and 101 J/K mol H2, respectively. Thermodynamic calculations were performed for the reaction in combination with first principles calculation. The calculated reaction enthalpy and entropy are in good agreement with the measured values. The equilibrium temperature for the reaction at 1 bar of hydrogen was estimated to be 232 °C.

► Pressure–composition–temperature curves are measured for the dehydrogenation reaction of LiBH4–YH3 composite. ► The Van’t Hoff plot of the plateau pressures values the reaction enthalpy and entropy at 51 kJ/mol H2 and 101 J/K mol H2, respectively. ► The equilibrium temperature for the reaction at 1 bar of hydrogen is estimated to be 232 °C.