• Molecular orbital studies on the CO/Ni chemisorption system in presence of alkali additives and steps

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    • Keywords


      Alkali additives; molecular orbitals; dissociation barrier; carbon monoxide

    • Abstract


      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.

    • Author Affiliations


      S K Saha1 B C Khanra1

      1. Saha Institute of Nuclear Physics, 92 Acharya Prafulla Chandra Road, Calcutta - 700 009, India
    • Dates

  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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