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]Shaoxing Univ, Coll Text & Fash, Shaoxing 312000, Zhejiang, Peoples R China;[2]Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310014, Zhejiang, Peoples R China;[3]Shaoxing Univ, Coll Chem & Chem Engn, Shaoxing 312000, Zhejiang, Peoples R China;[4]Key Lab Clean Dyeing & Finishing Technol Zhejiang, Shaoxing 312000, Zhejiang, Peoples R China

年份：2018

卷号：703

起止页码：23

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：SCI-EXPANDED(收录号：WOS:000433247400004)、、WOS

基金：This work was supported by the Research Project of Shaoxing University (No. 2016LG1011).

语种：英文

外文关键词：DFT; p-Chloronitrobenzene; Selective hydrogenation; Au nanoclusters

外文摘要：The selective hydrogenation of p-chloronitrobenzene on Au-13 and Au-55 nanoclusters has been systematically studied by density functional theory (DFT), allowing for a comparison with Au-20 nanocluster. All possible adsorption configurations of relevant intermediates are identified. The adsorption energy of all species exhibit the following trend: Au-13 > Au-20 > Au-55. The detailed reaction barriers show that Au-55 nanocluster has the least hydrogenation reaction barrier of the rate-limiting step, whereas the dechlorination reaction is least likely to cause on Au-55 nanocluster. These observations suggest that the 55-atom gold cluster is predicated to be the appropriate catalyst for practical application. (C) 2018 Elsevier B.V. All rights reserved.