MoS2 is a typical two-dimension transition-metal dichalcogenides compound, the edge site in MoS2 was unique catalytic site which is structurally similar with hydrogenase or nitrogenase enzyme. What's more, MoS2 was good candidate for industrial or commercial catalyst for produce H2 fuel. Available modification on MoS2 include atomic doping, make heterojunction, etc. While precise modification on MoS2 structure have not been well developed. Modification of MoS2 with atomic precise structure could promote the study of structure modification as well as catalytic behavior of MoS2 between structure and catalytic performance. We found that MoS2 could be modified with B-B dual atoms on the basal plane. Firstly, commercial bulk MoS2 was exfoliated by reacting with n-Butyl lithium, then MoS2 was react with diboron compound, like B2C12O4H8, B2C12O4H24 to get B2-MoS2 composite materials. The electron-deficient B atoms in the molecule form strong interaction with S atoms on MoS2's basal plane. And MoS2 crystallization structure was convert from semiconducting 2H to metallic 1T phase. Overall, the diboron compound modification could introduce B-B diatom on the basal plane, and induce the metallic 1T phase around. During the modification, the HER performance was elevated. The B-B diatom structure was identified by NMR and FTIR spectra, 1T phase of MoS2 was identified by Raman spectra. Furthermore, catalytic transition metal ions or atoms could be loaded on these electron-rich interlayer sites at the same time, to formulate various catalytic sites. This multiple functional strategy could fabricate precise diatom structure on the basal plane of MoS2, would be beneficial for develop MoS2-based efficient catalysts. Furthermore, this molecular fragment strategy could be applied to precisely introduce other atom groups.

Modification with B-B diatomic clusters on the basal plane of MoS2

ACS Fall 2021

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