The catalytic conversion of carbon dioxide to valuable products would help lessen global warming. In this work, periodic density functional theory calculations were used for the micro-kinetic study of catalytic hydrogenation of carbon dioxide to methanol on planar copper and palladium-copper single-atom alloy surfaces. A four-layer slab with a p(3x3) supercell was used to achieve the coverage of 1/9 monolayer. The elementary reaction steps and reaction network that control the reaction rate were determined as a function of temperature. Pd-Cu(111) single-atom alloy catalysts favored the formate-mediated pathway. The presence of the single-atom alloy increases the dissociation of hydrogen compared to the copper-based catalyst. Pd-Cu(111) single-atom alloy catalysts showed outstanding performance over conventional copper catalysts.

Microkinetics of hydrogenation of carbon dioxide on copper and palladium-copper single-atom alloy surfaces

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