Catalytic Effect of Ni and Cu Embedded Graphene Surface on SO2 Decomposition Reaction

Abstract

SO₂ decomposition reaction on Ni and Cu embedded graphene surfaces were investigated using density functional theory. Grime D2 correction was used for Van der Waals interactions that could be induced by the interactions between adsorbed structures and surface. Metal embedded graphene systems are more likely to be cheaper than according to their bulk state since less amount of metal atom are used, experimentally synthesizable. Firstly, the charge density on metal embedded systems and SO₂ adsorbed on both surface was displayed with the electron density difference map and investigated with the Bader charge analysis. Then, the sequential dissociation of SO₂ were systematically investigated. Finally, SO_x molecules and their decomposed geometries were obtained and CINEB method were performed to find activation barriers related to SO_x+yO. It is concluded that Cu embedded graphene surface is more favorable than Ni embedded graphene surface in terms of activation energetics. Cu-based graphene materials can be used as catalyst an efficient and cheap in SO₂ decomposition.

Keywords

• Nickel-embedded graphene
• copper-embedded graphene
• SO2 decomposition
• single-atom catalysis

References

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