Abstract
Catalytic CO reduction is of tremendous importance, not only for CO emission reduction but also for generating cleaner fuels. The CO methanation reaction transforms CO into methane, a significant component of natural gas that can also be used as fuel. Methane emits less carbon dioxide upon combustion, making it cleaner than other hydrocarbon fuels. Metal oxide based catalysts are shown to have a high activity level for the reaction. However, the reaction pathways vary based on the formation of the favourable intermediate on the catalyst surface. In this work, we investigated three distinct pathways of CO methanation on the MgO (110) surface: (i) Hydrogenation of both C and O terminal of CO to form HCOH intermediate, (ii) Hydrogenation of O terminal of CO and (iii) CO bond dissociation. The ΔE (in eV) of intermediate and transition species are investigated using DFT. Further, a reaction coordinate diagram was developed with three pathways to find the best possible reaction mechanism for CO methanation on MgO (110) surface.
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