Density-functional studies of the adsorption and reaction of HCl and H2O molecules over the W(1Â 1Â 1) surface

It is shown that the most favorable pathway is HCl(g) + H2O(g) + W(1 1 1) → HCl(a) + H2O(a) + W(1 1 1) → TS2 → Cl(a) + H2O(a) + H(a) + W(1 1 1) → TS6 → Cl(a) + OH(a) + 2H(a) + W(1 1 1) → TS9 → Cl(a) + O(a) + 3H(a) + W(1 1 1), and the energy barriers of the aforementioned processes, given in kcal/mol, are 7.62 , 14.67 and 25.48, respectively.