The coverage dependencies of enthalpy of formation, entropy, and heat capacity were parameterized from DFT-derived quantities in this work. At different coverages, zero-point energy (ZPE) corrected electronic energy and vibrational frequencies were calculated and then converted into enthalpy of formation, entropy, and heat capacity using standard statistical-mechanics models for harmonic oscillators. Enthalpies of formation were derived according to the approach outlined by Blondal et al. . This approach integrates the DFT data into the global thermochemical network of the Active Thermochemical Tables (ATcT) using gas-phase CH 4 , H 2 , H 2 O, and the vacant surface as the atomic reference basis set . The calculated thermophysical quantities were referenced to those of the low-coverage limit, at 1/9 th ML, to get coverage dependence parameters as described in Equations 1-3.