The active site of ethanol formation from syngas over Cu4 cluster modified MoS2 catalyst: A theoretical investigation

In order to clarify the active site of Cu-4 and MoS2 on the conversion of syngas to ethanol over the Cu-4 cluster modified MoS2(001) [Cu-4/MoS2(001)] surface, we have explored the reaction mechanism of ethanol formation by using density functional theory (DFT) method. It is concluded that CO is first hydrogenated to formyl (CHO) over the Cu-4/MoS2 catalyst. The formed CHO is preferentially dissociated to form CH2 by hydrogenation, which is the most favorable CHx monomer. C-C bond is formed by CHO insertion into CH2 leading to the C-2 oxygenate CH2CHO, which results in the formation of C2H5OH by successive hydrogenation. The microstructure analysis shows that the Cu-4 cluster provides undissociated CO and CHO, while the interface between Cu-4 and MoS2 promotes the dissociation of CH2O to form CH2 monomer and promotes the formation of ethanol C-C bond. This work can provide valuable information for the synergistic effect of Cu-4 cluster and MoS2 to improve the selectivity of ethanol synthesis.

Automated summary

Using DFT method, the reaction mechanism of ethanol formation over the Cu-4/MoS2 catalyst was explored, and it was found that CO is first hydrogenated to formyl, which is further dissociated to form CH2 leading to the formation of ethanol. The Cu-4 cluster provides undissociated CO and CHO, while the interface between Cu-4 and MoS2 promotes the process of ethanol synthesis.