A Computational Study to Determine Thermodynamic Properties for Hydrogen Production From Sodium Borohydride Reaction

Because of fossil fuel depletion and its inevitable hazard to the environment researchers have worked on alternative fuel sources like Hydrogen (H₂) which can be obtained via renewable energy sources like biomass, solar, geothermal, ocean, wind, hydropower, and nuclear. H₂ has many advantages. It has a high heating value compared to traditional fossil fuels. It can be synthesized from water or biomass without releasing any Greenhouse Gases (GHGs) Emission. Nowadays, the most popular hydrogen production methods are sodium borohydride (NaBH₄) hydrolysis, photocatalysis, and water electrolysis. Among them, the NaBH₄ hydrolysis reaction is preferred due to its advantages. It can be possible to reach high hydrogen generation rates under mild conditions with this reaction. In this work, thermodynamic analysis was carried out with Gauss software. At first, the products and reactants of the reaction were drawn. Then enthalpy and free energy information were taken for the reaction. Calculations were done via the Hartree-Fock Method for each molecule. Basis Set was selected as 6-31G(d). Reaction conditions were assumed as 298 K and 1 atm. As a result of the computations, the Enthalpy and Free Energy of the reaction were found as -58.0315 kcal/mol and -72.6141 kcal/mol respectively. This meant that this reaction was exothermic because of the negative sign of enthalpy. Besides that, the negative sign of Gibbs Energy was related to spontaneous reaction.