文献类型：期刊文献

英文题名：Selective hydrogenation of p-chloronitrobenzene on nanosized gold clusters: A theoretical study

作者：Zhang, Lianyang[1,4]; Ni, Zheming[2]; Xue, Jilong[2]; Qian, Hongfei[1,4]; Liu, Yue[1,4]; Jin, Chengan[3]

机构：[1] College of Textiles and Fashion, Shaoxing University, Shaoxing, Zhejiang, 312000, China; [2] College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang, 310014, China; [3] College of Chemistry and Chemical Engineering, Shaoxing University, Shaoxing, Zhejiang, 312000, China; [4] Key Laboratory of Clean Dyeing and Finishing Technology of Zhejiang Province, Shaoxing, Zhejiang, 312000, China

年份：2018

卷号：703

起止页码：23

外文期刊名：Chemical Physics Letters

收录：EI(收录号：20182005200069)、Scopus(收录号：2-s2.0-85046718060)

语种：英文

外文关键词：Hydrogenation - Gold - Nanoclusters - Dechlorination

外文摘要：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. ? 2018 Elsevier B.V.