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 |