Study on the effects of acetylene on an Au-Cu/C catalyst for acetylene hydrochlorination using Monte Carlo and DFT methods
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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DOI：
10.1007/s11144-013-0583-0
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发表时间：
2013-10-01
影响因子：
1.8
通讯作者：
Shen, Benxian
中科院分区：
文献类型：
--
作者：
Ma, Junmei;Wang, Shengjie;Shen, Benxian
研究了双金属Au-Cu/C催化剂对乙炔加氢氯化反应的影响。经乙炔处理后，催化剂失活。这一结果可归因于活性物质的减少和催化剂表面的碳沉积。DFT计算表明，催化剂表面会发生乙炔的多次吸附，导致活性组分的损失。蒙特卡罗模拟结果表明，过量的氯化氢可以及时将吸附的乙炔转化为氯乙烯，从而有利于减少乙炔的负面影响。
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.