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

      S K Saha B C Khanra

      Solid State Physics Volume 26 Issue 4 April 1986 pp 361-365

    • Fulltext

       

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      https://www.ias.ac.in/article/fulltext/pram/026/04/0361-0365

    • 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

       
      Published
      April 1986
      Manuscript received
      11 October 1985
      Manuscript revised
      8 January 1986

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