Fig. 3: Catalytic testing and DFT calculations of CO oxidation. | Nature Communications

Fig. 3: Catalytic testing and DFT calculations of CO oxidation.

From: Molecular-level insights into the electronic effects in platinum-catalyzed carbon monoxide oxidation

Fig. 3

a CO conversion as a function of temperature. The reaction rate (r100) and the corresponding TOFPt and TOFCO at 100 °C (b), as well as the relationships between r100, TOFPt, TOFCO and Pt charge (c), for Pt/CNT-0, Pt/CNT-200, Pt/CNT-400, Pt/CNT-600, Pt/CNT-800 and Pt/CNT-1000. Potential energy diagram from DFT calculations and the schematic diagram of the related configurations over Pt-basal (d), and the corresponding energy barrier (e) for CO oxidation over Pt-basal, Pt-hydroxyl, Pt-carboxyl, Pt-carbonyl, and Pt-ester. f The relationships between energy barrier (ΔEi), adsorption energy (Eads) and Pt Bader charge. g The relationship between the activation energy (Ea) and the proposed energy barrier (ΔE), incorporating the influences of the above OCGs (Supplementary Information), for Pt/CNT-0, Pt/CNT-200, Pt/CNT-400, Pt/CNT-600, Pt/CNT-800, and Pt/CNT-1000.

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