Activating and optimizing the In-Plane interface of 1 T/2H MoS2 for efficient hydrogen evolution reaction

Implanting the octahedral phase (1 T) into the hexagonal phase (2H) of the molybdenum disulfide (MoS 2 ) matrix is considered one of the effective methods to enhance hydrogen evolution reaction (HER) performances of MoS 2 . In this paper, hybrid 1 T/2H MoS 2 nanosheets array was successfully grown on conductive carbon cloth (1 T/2H MoS 2 /CC) via facile hydrothermal method and the 1 T phase content in 1 T/2H MoS 2 is regulated to gradually increase from 0 % to 80 %. 1 T/2H MoS 2 /CC with 75 % 1 T phase content exhibits optimal HER performances. The DFT calculation results show that S atoms in 1 T/2H MoS 2 interface exhibit the lowest hydrogen adsorption Gibbs free energies (ΔG H* ) compared with other sites. The improvement of HER performances are primarily attributed to activating the in-plane interface regions of the hybrid 1 T/2H MoS 2 nanosheets. Furthermore, the relationship between 1 T MoS 2 content in 1 T/2H MoS 2 and catalytic activity was simulated by a mathematical model, which shows that the catalytic activity presents a trend of increasing and then decreasing with the increase of 1 T phase content.