Computational study on a cobalt-based complex compound with amine ligand in X-doped (X = Co, Ru, Rh) Ca12Al14O33 functional material as an innovative catalyst by NaBH4 hydrolysis for determining hydrogen generation process.

Sodium borohydride (NaBH 4) has been generally studied as a source of hydrogen (H 2) due to its important advantages with the development of support materials and catalysts for H 2 release in the energy sector. In this context, we carry out molecular dynamics (MD) simulations by using extended tight-binding (xTB) model Hamiltonian based on density functional theory (DFT) and analyze the Ca 12 Al 14 O 33 functional material doped X metals (X = Co, Ru, Rh) as a catalyst with [Co(III)(N 3) 3 (C 9 H 8 N 2) 2 ] as complex compound with amine ligand from NaBH 4 hydrolysis for H 2 production. The use of a functional material doped by X metals causes to the high rate in H 2 production when compared to without functional material doped by X metals. The increase of complex compound with amine ligand facilitates H 2 production. Rh on the functional material displays the best catalytic performance compared to Ru and Co to increase the H 2 production rate. Also, the increment of temperature has a positive effect on the H 2 production rate with functional material doped Co, Ru and Rh metals. Thus, Ca 12 Al 14 O 33 support material doped with noble metals appears promising as an innovative catalyst for H 2 production. [Display omitted] • X metals on the Ca 12 Al 14 O 33 functional material and complex compound are designed. • Addition of complex compound with amine group leads to increase of 13% on H 2. • Addition of Rh catalyst on the Ca 12 Al 14 O 33 supplies the H 2 increasing of 25%. • Rh-doped Ca 12 Al 14 O 33 increases 6 times to H 2 production rate. • MD simulations confirm the formation of H 2 bonding using the NABH 4 hydrolysis. [ABSTRACT FROM AUTHOR]