Investigating Ni nanoparticles on CeO for methane dissociation: a comparative study of theoretical calculations and experimental insights.

CeO supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction. Methane dissociation (CH → CH + H) was reported as one of the rate-determining steps in the DRM reaction. We elucidated the reaction mechanism and explored methods for reducing the activation energy using density functional theory (DFT) calculations, where the activation energy of methane dissociation was determined at multiple Ni cluster sites on CeO.