Abstract
The selective hydrogenation of p-chloronitrobenzene on Au13 and Au55 nanoclusters has been systematically studied by density functional theory (DFT), allowing for a comparison with Au20 nanocluster. All possible adsorption configurations of relevant intermediates are identified. The adsorption energy of all species exhibit the following trend: Au13 > Au20 > Au55. The detailed reaction barriers show that Au55 nanocluster has the least hydrogenation reaction barrier of the rate-limiting step, whereas the dechlorination reaction is least likely to cause on Au55 nanocluster. These observations suggest that the 55-atom gold cluster is predicated to be the appropriate catalyst for practical application.
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