In this study, the promoter role on highly efficient hydrogen generation productivity and H2 formation mechanisms of Co-B-X catalysts modified by rare earths (X = La, Ce, Pr, Nd) supported by flat-sheet and twisted ThMoB4-type graphene from sodium borohydride (NaBH4) hydrolysis was investigated using molecular dynamics (MD) method based on non-self-consistent tight binding GFN1-xTB Method. The twisted ThMoB4-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 CoB exhibited to higher H2 release compared to other CoB containing lanthanides (La, Ce and Pr) both flat-sheet and twisted ThMoB4-type graphene. While the number of H2 for Co-B-Nd is 14, the H2 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 H2 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 H2 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 H2 generation efficiency.
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