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. 2023 Mar 22;14(12):3069–3076. doi: 10.1021/acs.jpclett.3c00113

Table 2. Calculated Gibbs Free Energies (in eV/mol) at Room Temperature of the Steps of CO2 Reduction over Pristine and Oxidized AuSn4 (Denoted as “ox-AuSn4”) Surface.

step reaction/substrate (*) AuSn4 ox-AuSn4
1 H2 + * → 2(*-H) 0.98 –3.30
2 CO2 physisorption 0.83 0.35
3 CO2 + 2(*-H) → *-H + *-COOH –1.20 –1.77
4 *-H + *-COOH → *-H + *–OH + *-CO 0.38 1.26
5 *-H + *-OH + *-CO → *-CO + *-H2O -0.77 1.25
6 desorption of CO and H2O -0.24 –0.93