3821720

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

Date
March 28, 2023

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.

Presenter

Speaker Image for Abdulrauf Ibrahim
Mr, Ahmadu Bello University

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