Screening of 29 transition metal doped Ni loaded BN catalyzed dry reforming of methane reaction and the mechanism study of anti-carbon deposition

In the context of carbon peaking and carbon neutrality goals, dry reforming of methane (DRM) is attracting attention for its ability to convert greenhouse gases into synthesis gas with economic and environmental benefits. However, the commercialization of DRM has been limited by catalyst sintering and carbon deposition. In this work, Ni loaded BN (Ni/BN) and transition metal doped Ni loaded BN (TM Ni/BN) structures were constructed by density functional theory (DFT) in this work. 29 kinds of TM were screened for the effects on DRM catalytic performance and mechanism. It shows that TM have electron-unfilled d orbitals, which can promote the interaction between CO 2 and TM Ni/BN. After stability analysis of TM Ni/BN and adsorption calculation of CO 2 and CH 4, three structures of TM Ni/BN (TM = V, Mo, Ru) were screened to further catalyze the DRM reaction. The carbon deposition problem was analyzed from the reaction mechanistic point of view. And it was further determined that the V Ni/BN structure performed the best. In summary, Ni and TM bimetallic catalysts were designed, and TM was screened comprehensively to provide some theoretical references for exploring the DRM reaction mechanism and realizing the goal of reducing carbon and increasing the source.