Investigation of the doped transition metal promotion effect on CO2 chemisorption on Ni (1Â 1Â 1)

► The different H values lead to the different most stable chemisorbed structures. ► The strongest electron transfer is caused by the same chemisorbed structure. ► The higher H value of doped transition metal atom means they bond with CO2 easier. ► We explain the La's high ability of hider carbon deposition in the experiment by the calculation of CO2 dissociative.