The relaxed slab and gas-phase molecules were prepared as described in Section 2.2.1. The gas-phase molecules were placed on the Rh(111) and Rh(211) slabs, and the OCP calculator with the GemNet-OC-L-F model was used in ASE to relax the structures until the forces were below 0.01 eV/ Å. The vibrational analyses were performed in ASE with the same OCP calculator. For the calculation of adsorbate heat of formation at 0 K, The OCP 57 reported di↵erent reference molecules to calculate the heats of formation of gas-phase molecules, so the hypothetical equation was changed to Equation :