Molecular dynamics approach to efficient hydrogen generation process of Co-B catalysts decorating lanthanides (La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from NaBH4 hydrolysis: Insights from non-self-consistent GFN1-xTB

In this study, the promoter role on highly efficient hydrogen generation productivity and H 2 formation mechanisms of Co-B-X catalysts modified by rare earths (X = La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB 4 -type graphene from sodium borohydride (NaBH 4 ) hydrolysis was investigated using molecular dynamics (MD) method based on non-self-consistent tight binding GFN1-xTB Method. The twisted ThMoB 4 -type graphene layer was constructed by adsorbing of ethylene carbonate (EC) molecule on armchair site of graphene surface with applying of geometric optimization process. The addition of Nd to Co B exhibited to higher H 2 release compared to other Co B containing lanthanides (La, Ce and Pr) both flat-sheet and twisted ThMoB 4 -type graphene. While the number of H 2 for Co-B-Nd is 14, the H 2 amount is only 8 for Co-B-Ce supported flat-sheet graphene at the end of simulation time. Also, the placing of twisted graphene instead of flat-sheet in the catalytic complex led to about 36 % increase in H 2 number for Co-B-Nd. The computational results revealed that the availability of the active sites, such as basicity of catalytic environment related to OH and H species and the mobility of Co atom, played an important role for catalytic activity and performance for H 2 production. This work can provide new insight for experimental studies of Co-B-X (X = La, Ce, Pr, Nd) catalysts for hydrogen production in atomic-level and the creation of new hydrogen energy applications and facilitates for H 2 generation efficiency.