Regression results regarding the linear correlations between the energies of various states during CO oxidation on alumina-supported single metal atoms (M); RMSE: root mean square error, R2: square of the Pearson correlation coefficient. The regression model is Yi = a0 + a1CO*M + a2MO2, where Yi corresponds to the free energy of a catalyst state i and a0 to a2 are the regression coefficients.
| Catalyst state, Yi | Regression coefficient | RMSE (kJ mol−1) | R 2 | ||
|---|---|---|---|---|---|
| a 0 | a 1 | a 2 | |||
| 2CO*M | 31.26 | 1.27 | 0.19 | 19.24 | 0.9851 |
| CO*MO2 | −2.08 | 0.21 | 0.95 | 10.55 | 0.9958 |
| CO*MO | −22.29 | 0.98 | 0.57 | 9.86 | 0.9965 |
| MO | 27.36 | 0.24 | 1.11 | 3.30 | 0.9997 |
| TS1stCOox-w/o coadsCO | 29.17 | −0.21 | 0.83 | 23.40 | 0.9654 |
| TS1stCOox-w/coadsCO | 248.88 | 1.55 | 1.17 | 8.86 | 0.9991 |
| TS2ndCOox | −2.03 | 0.32 | 0.70 | 29.26 | 0.9516 |