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. 2022 Jan 19;2(2):443–452. doi: 10.1021/jacsau.1c00483

Figure 2.

Figure 2

Diffusivity of different adsorbates (C/C2/H/CH/CH3) on Cu(111) surface estimated with different models. “MEP+ZPE” means that adsorbate hopping rate is calculated with the transition state theory, where energies along the MEP are corrected with the corresponding ZPE. “MEP+vib” means that free energy along the MEP is calculated with vibrational enthalpy and entropy contributions included. “MSD” means the diffusivity is obtained from MD simulations with MSD method. As a reference, the diffusivity of surface Cu atoms estimated from MSD is also shown at high temperatures.