𝐺 𝑆𝑙𝑎𝑏+𝑎𝑑𝑠 = 𝐸 𝑠𝑙𝑎𝑏+𝑎𝑑𝑠 + 𝑍𝑃𝐸 + 𝐶 𝑣 -𝑇𝑆 Where ZPE is the zero-point energy, Cv is the constant volume heat capacity, T is the absolute temperature in K, S is the entropy. From the experimental condition, the temperature maintained in 60℃. So we set the temperature as 333K for every calculation. Considering the free energy of the stable molecules, we use the formation free energy of each molecule to calculate the energy in free energy diagram. In experimental condition, the reaction occurs in solution phase. To match the solution condition, we use vapor pressure of the Glycerol and H2O to calculate the reference free energy. Hydrogen gas is always in gas phase, so we set the pressure as 1 atm. The reference free energy was calculated by the DFT results and thermodynamic data (tabulated in part g): 𝐺 𝑚𝑜𝑙𝑒𝑐𝑢𝑙𝑒 (𝑇, 𝑃) = 𝐸 𝑚𝑜𝑙𝑒𝑐𝑢𝑙𝑒 + 𝑍𝑃𝐸 + 𝐶 𝑣 -𝑇𝑆 + 𝑘 𝐵 𝑇𝑙𝑛( 𝑃 𝑣𝑎𝑝,𝑚𝑜𝑙𝑒𝑐𝑢𝑙𝑒 𝑃 °)