Table 11.

List of Monte Carlo simulations parameters of compounds on Fe.

Structures	PdC-H/Fe	PdC-Me/Fe	PdC-OH/Fe
Total energy	− 4073.22	− 4098.56	− 4155.66
Adsorption energy	− 4006.85	− 4024.09	− 4073.86
Rigid adsorption energy	− 4186.77	− 4196.86	− 4253.11
Deformation energy	179.93	172.77	179.25
Inh: dEad/dNi	− 142.31	− 142.00	− 208.85
H2O: dEad/dNi	− 7.60	− 12.35	− 13.45
H3O+: dEad/dNi	− 151.50	− 141.68	− 155.51
Cl−: dEad/dNi	− 153.12	− 131.71	− 143.51