LMs have population > 0.1% accounting for 20.6%. The present kinetic simulation considered the transitions between different adsorption patterns within the same state through migrations, and states with more patterns tended to have a higher population owing to entropic stabilization . The simulation showed that CO2 is not the exclusive product, as indicated by the low yields of 44.9% and 29.1% on the (111) and (100) surfaces, respectively. Such small and somewhat counterintuitive yields were further confirmed by additional pathway sampling from these states, CO + O + 2H2O and CO + 2OH + H2O (see Methods for details). This was partly due to our treatment, which omitted the release of CO2 into the vacuum. Considering the resultant entropy increase will stabilise the system and consequently increase the yield.