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Activating and optimizing the In-Plane interface of 1 T/2H MoS2 for efficient hydrogen evolution reaction
Kunjie Wang1, Yan Jing2, Shuang Gao1
1Qinghai Provincial Engineering Research Center of High-Performance Light Metal Alloys and Forming, Qinghai Provincial Key Laboratory of New Light Alloys, Qinghai University, Xining 810016, China.
Introducing the octahedral phase (1 T) into hexagonal phase (2H) molybdenum disulfide (MoS2) enhances hydrogen evolution reaction (HER) performance. Optimal results were achieved with 75% 1 T phase MoS2, attributed to activated interface regions.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Molybdenum disulfide (MoS2) is a promising material for the hydrogen evolution reaction (HER).
- Enhancing HER performance of MoS2 often involves manipulating its crystalline phases.
- Implanting the 1 T phase into the 2H phase of MoS2 is a known strategy to boost catalytic activity.
Purpose of the Study:
- To synthesize and characterize hybrid 1 T/2H MoS2 nanosheets on conductive carbon cloth.
- To investigate the effect of varying 1 T phase content on HER performance.
- To elucidate the mechanism behind the enhanced HER activity using DFT calculations and mathematical modeling.
Main Methods:
- Facile hydrothermal synthesis of 1 T/2H MoS2 nanosheets array on carbon cloth (CC).
- Regulation of 1 T phase content from 0% to 80%.
- Electrochemical characterization for HER performance evaluation.
- Density Functional Theory (DFT) calculations to determine hydrogen adsorption Gibbs free energy (ΔG_H*).
- Mathematical modeling to simulate the relationship between 1 T phase content and catalytic activity.
Main Results:
- Hybrid 1 T/2H MoS2/CC was successfully synthesized with tunable 1 T phase content.
- Optimal HER performance was observed for 1 T/2H MoS2/CC with 75% 1 T phase content.
- DFT calculations revealed that S atoms at the 1 T/2H interface exhibit the lowest ΔG_H*, indicating superior hydrogen adsorption.
- Activated in-plane interface regions of the hybrid nanosheets are responsible for the improved HER performance.
- Mathematical modeling confirmed that catalytic activity increases and then decreases with rising 1 T phase content.
Conclusions:
- The hybrid 1 T/2H MoS2 nanosheet array on CC is an effective electrocatalyst for HER.
- The optimal HER performance is achieved at a specific 1 T phase content (75%), highlighting the importance of phase engineering.
- Interface engineering and activation of specific atomic sites (S atoms at 1 T/2H interface) are key to enhancing catalytic activity.
- The findings provide valuable insights for designing advanced MoS2-based electrocatalysts for hydrogen production.
