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The flower-like MoS 2 /BiVO 4 composite with heterojunction has been successfully fabricated by a two-step approach. A possible formation mechanism of this heterostructure was investigated. The calculated valence band offset (VBO) and conduction band offset (CBO) of MoS 2 /BiVO 4 heterojunction showed that the VBO and CBO of MoS 2 /BiVO 4 are 1.4 and 0.3 eV, respectively, implying the formation of well-defined staggered type II band alignment. The photodegradation of methylene blue (MB) was adopted to assess the photocatalytic ability of the pristine MoS 2 and BiVO 4 as well as MoS 2 /BiVO 4 composites. It exhibited that the MoS 2 /BiVO 4 composite structures performed much better than that of the pristine MoS 2 and BiVO 4, which was due to the staggered band alignment formed between the two structures. Besides, the corresponding mechanism of enhanced photocatalysis regarding the separation of the photogenerated electron–hole pairs for the heterojunction has also been investigated by the first-principles calculation.
Li et al. (Fri,) studied this question.