Bond order conservation model studies of H₂ , O₂ and CO dissociation on metallic nanostructures

Abstract

The bond order conservation - Morse potential (BOC - MP) model has been used to study the dissociation of H₂, O₂ and CO molecules on Ag, Cu, Ni, Pd and Pt nanostructures. For particles with total number of atoms <i>(N</i>_T<i>) </i> upto 500, a moderate increase in the chemisorption energy with particle size has been found in qualitative agreement with the experimental results. For <i>N</i>_T in the range of 40 to 200, the activation for dissociation, D<i>E </i> drops exponentially; and for <i>N</i>_T <i>&gt; </i> 400, D<i>E </i> decreases very slowly. D<i>E </i> for O₂ dissociation on Cu and Ni is found to change sign from positive to negative at <i>N_T </i> between 80 and 140; while D<i>E </i> for O₂ dissociation on Ag, Pt and Pd remains positive for all sizes of the nanostructures.