Constructing MoS2/g-C3N4 heterojunction with enhanced oxygen evolution reaction activity: A theoretical insight

Developing and designing highly efficient oxygen evolution reaction (OER) electrocatalysts is full of significance to achieve complete water splitting. In this work, using density functional theory (DFT) calculations, we performed a systematic theoretical study of the OER electrocatalytic activity of MoS2/g-C3N4 heterojunction. We find that the construction of heterojunction can efficiently modify the electronic properties of MoS2 phase, facilitate electron transfer, and thereby improving OER activity. In comparison to the pristine MoS2 monolayer, the theoretical overpotential of the MoS2/g-C3N4 heterojunction was significantly reduced nearly 69% from 2.52 to 0.78 V. Such outstanding OER activity mainly originates from the electronic coupling between MoS2 and g-C3N4. Overall, the present findings not only provide a vital insight into the catalytic mechanism of the enhanced OER activity of MoS2/g-C3N4 heterojunction, but also provide a new pathway to develop high-performance OER electrocatalysts for future energy conversion applications.