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Study on the effects of acetylene on an Au–Cu/C catalyst for acetylene hydrochlorination using Monte Carlo and DFT methods

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Abstract

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.

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Acknowledgments

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.

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Authors and Affiliations

  1. Department of Applied Mathematics, Shanghai University of Finance and Economics, Shanghai, 200433, China

    Junmei Ma

  2. State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China

    Shengjie Wang & Benxian Shen

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  1. Junmei Ma
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  2. Shengjie Wang
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  3. Benxian Shen
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Correspondence to Shengjie Wang.

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Ma, J., Wang, S. & Shen, B. Study on the effects of acetylene on an Au–Cu/C catalyst for acetylene hydrochlorination using Monte Carlo and DFT methods. Reac Kinet Mech Cat 110, 177–186 (2013). https://doi.org/10.1007/s11144-013-0583-0

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  • DOI: https://doi.org/10.1007/s11144-013-0583-0

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