文献类型：期刊文献

英文题名：Study on the effects of acetylene on an Au-Cu/C catalyst for acetylene hydrochlorination using Monte Carlo and DFT methods

作者：Ma, Junmei[1];Wang, Shengjie[2];Shen, Benxian[2]

机构：[1]Shanghai Univ Finance & Econ, Dept Appl Math, Shanghai 200433, Peoples R China;[2]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2013

卷号：110

期号：1

起止页码：177

外文期刊名：REACTION KINETICS MECHANISMS AND CATALYSIS

收录：;EI(收录号：20140517255124);WOS:【SCI-EXPANDED(收录号:WOS:000324651900015)】；

基金：The authors acknowledge for the supports of NSF of China (No: 11226252), the special fund for Shanghai colleges' outstanding young teachers' scientific research project (No: ZZCD12007) and Tianjin Dagu Chemical Co., Ltd.

语种：英文

外文关键词：Acetylene hydrochlorination; Au-Cu/C catalyst; Monte Carlo; DFT method

摘要：Effects of acetylene on a bimetallic Au-Cu/C catalyst for the hydrochlorination of acetylene were investigated. The deactivation of catalyst was observed after acetylene treatment. This result could be ascribed to the reduction of active species and carbon deposition on the surface of the catalyst. DFT calculations indicated that multi-adsorption of acetylene could take place on the surface of catalyst leading to active species loss. Monte Carlo simulations show that excess hydrogen chloride could be favorable to minimize the negative effects of acetylene by timely converting the adsorbed acetylene into vinyl chloride.