Molecular-Level Understanding of Hydroxyl Groups Boosted the Catalytic Activity of the CuZnAl Catalyst in the Conversion of Syngas to Ethanol
2019
Bai, Bing | Bai, Hui | Zuo, Jianping | Zhang, Qian-Fan | Cao, Haojie | Ma, Mengmeng | Wang, Xiaodong | Wang, Zheng | Huang, Wei
Syngas to ethanol conversion is getting attention as one of the promising routes to obtain an appealing alternative fuel. A detailed reaction mechanism for ethanol synthesis was constructed on the γ-Al₂O₃ (110D) surfaces with different hydroxyl coverages using periodic density-functional theory and a microkinetic model, which provide insights into the influence of surface hydroxyl. We found that with the increasing of hydroxyl coverage, the interaction between CH₃ and CO evolves from attraction to repulsion. The formation of CH₃ and CH₃CO became more facile on the surface with higher θOH, which is elucidated by the electrostatic potentials and Bader charge analyses. Moreover, the selectivity of CH₃CH₂OH can be greatly improved by reinforcing the CO adsorption or decreasing the H₂/CO ratio. Our study could offer distinctive guidance for the preparation of efficient catalysts and broaden the understanding of the mechanism of ethanol synthesis.
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