Promoted effect of cobalt on surface (0 1 0) of MoS2 for CO methanation from a DFT study
Promoted effect of cobalt on surface (0 1 0) of MoS2 for CO methanation from a DFT study
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DFT 研究中钴对 MoS2 表面 (0–1–0) 对 CO 甲烷化的促进作用
DOI：
10.1016/j.apsusc.2018.08.232
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发表时间：
2019
影响因子：
6.7
通讯作者：
Zhenhua Li
中科院分区：
文献类型：
--
作者：
Kan Zhang;Weihan Wang;Baowei Wang;Xinbin Ma;Zhenhua Li
鉴于Mo基催化剂在抗硫CO甲烷化反应中的良好性能，我们在前期研究中对纯MoS2上的反应机理进行了研究，发现MoS2（0 1 0）表面的Mo边由于难以形成S空位而失活.钴是钼基CO甲烷化催化剂的良好添加剂。因此，我们专注于通过DFT模拟提出一组钴取代的表面模型来促进Mo边缘。根据实验数据，对CO甲烷化反应条件下产生的S空位数进行了热力学研究，重建了这些模型。通过对四种表面上反应途径的讨论，发现邻位取代比为0.25和0.50时，催化活性最高，间位取代比为0.50时，反应稳定性最好。
In light of the good performance of Mo-based catalysts for sulfur-resistant CO methanation, we investigated the reaction mechanism over pure MoS2in a previous study, in which the Mo-edge from (0 1 0) surface of MoS2was found inactive due to the difficulty in S-vacancy creation. It was generally recognized that Co is a good additive on Mo-based catalyst for CO methanation. Thus, we focused on promoting the Mo-edge by presenting a group of cobalt substituted surface models via DFT simulation. These models were all reconstructed by performing a thermodynamic investigation on the numbers of the created S-vacancies according to the reaction condition of CO methanation from experimental data. Based on the discussion of reaction pathways over four determined surfaces, we found that a substitute ratio of 0.25 and 0.50 in ortho-position can exhibit the highest catalytic activities, but a substitute ratio of 0.50 in meta-position exhibits the optimum stability in the overall reaction.
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