Fig. 5: DFT calculations of the CO2 conversion pathway and the transition states of *CO2 protonation. | Nature Communications

Fig. 5: DFT calculations of the CO2 conversion pathway and the transition states of *CO2 protonation.

From: Silicon photocathode functionalized with osmium complex catalyst for selective catalytic conversion of CO2 to methane

Fig. 5

Calculated adsorption configurations of CO2 and reactive intermediates on przpOs (a) and trzpOs (b). a Gibbs free energy diagrams for CO2 adsorption and CO2 reduction to CH4 by przpOs and trzpOs catalysts. Transition states of przpOs (b) and trzpOs (c) via directly protonation (Pathway I) and via nitrogen heteroatom ferrying (Pathway II).

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