The atom superposition and electron delocalization molecular orbital theory has been used to study the effect of alkali additives and steps on the dissociative chemisorption of CO molecule on Ni(001) surface. We have found that with increasing concentration of alkali atoms the CO bond length increases, the CO bond strength weakens and the CO dissociation barrier decreases. The results are in qualitative agreement with experimental results. The steps have also been found to reduce the dissociation barrier quite significantly compared with the reduction by alkali additives.
Volume 96, 2022
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