Reaction mechanism for hydrogen production using the Pd4 cluster and formic acid by DFT

Abstract A systematic study was conducted on the production of hydrogen from formic acid with a Pd4 cluster using density functional theory (DFT) with the B3LYP and the 6-31G** orbital basis set for the C, H and O atoms, while a LANL2DZ effective core potential was used for palladium atoms. The thermodynamic results obtained show a favorable reaction mechanism for producing hydrogen with energy barriers lower than 30 kcal/mol. Moreover, the nature of the bonds involved in all system were analyzed using the theory of atoms in molecules (AIM) identifying the non-covalent interactions in this type of system.