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运用分子模拟计算方法建立了较为合理的CoMoS相簇结构模型,讨论了助剂Co的优先取代位置,在此基础上对CoMoS相催化剂几种主要活性位的产生位置及结构性质进行了比较系统的量子化学计算,以探索Co助剂对加氢脱硫催化剂结构的影响。计算结果表明:在通常加氢脱硫条件下Co会优先取代在角位和S边,并且角位和S边引入Co之后S空位的形成过程从热力学和动力学上都更具优势,即S空位的数量和循环产生速度均有所提升。
A more reasonable model of CoMoS phase structure was established by molecular simulation method. The preferential substitution position of Co was discussed. On the basis of this, the location and structure of several main active sites of CoMoS phase catalyst were systematically studied Quantum chemical calculations to explore Co promoters on the structure of the hydrodesulfurization catalyst. The results show that under the conditions of normal hydrodesulfurization, Co preferentially displaces both the angular position and the S-edge, and the formation of S vacancy is more thermodynamically and kinetically after introducing Co into the angular position and the S-edge, ie S vacancy The number and cycle speed have increased.