To evaluate the active sites and different molecule orientation at surface, all the surface adsorption structures were sampled in 5 different initial position/sites on metal / metal oxides surfaces. In some cases, due to the bad initial guess of the structures, the C3 chain will split under DFT relaxation which is not reasonable in real catalysis (C-C splitting is not the main reaction). We ignored the C-C splitting structures when calculating the adsorption energy. The adsorption energy was calculated by the average of all the stable structures we sampled. The data showed in our github. Link in SI part 1.