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Updated: Aug 27, 2025
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Surface Functionalization of Metal-Organic Frameworks for Improved Moisture Resistance
Published on: September 5, 2018
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Improving Catalytic Activity of "Janus" MoSSe Based on Surface Interface Regulation
Mingqian Wang1,2, Xin Wang2, Ming Zheng2
1Public Teaching Department, Heilongjiang Institute of Construction Technology, Harbin 150000, China.
Molecules (Basel, Switzerland)
|September 23, 2022
Summary
Single-atom catalysts Fe@MoSSe and Ni@MoSSe show enhanced performance for hydrogen and oxygen evolution reactions, respectively. DFT calculations reveal optimized electronic structures and modest d-band centers contribute to their superior catalytic activity.
Area of Science:
- Materials Science
- Catalysis
- Surface Chemistry
Background:
- Monolayer Janus MoSSe possesses a unique asymmetric structure, making it a promising base for advanced catalytic materials.
- Improving catalytic efficiency for hydrogen evolution reactions (HERs) and oxygen evolution reactions (OERs) is crucial for energy applications.
Purpose of the Study:
- To screen effective transition metal (TM) single-atom catalysts for HERs and OERs anchored on Janus MoSSe.
- To investigate the underlying mechanisms for enhanced catalytic activity using density functional theory (DFT).
Main Methods:
- Density functional theory (DFT) calculations were employed to simulate and analyze various TM atoms anchored on the Janus MoSSe surface.
- Calculations included assessing catalytic performance for HERs and OERs, electronic structure analysis, and strain effect evaluation.
Main Results:
- Fe@MoSSe demonstrated excellent HERs performance, while Ni@MoSSe exhibited superior OERs catalytic activity with an exceptionally low over-potential of 0.32 V.
- Enhanced activity is linked to the d-band center of the TM atom, improved MoSSe conductivity, and unoccupied states near the Fermi level.
- Anchoring TM atoms modulated the charge distribution and electronic structure of the MoSSe system, and applied strain further enhanced catalytic activity.
Conclusions:
- Fe@MoSSe and Ni@MoSSe are identified as highly effective single-atom catalysts for HERs and OERs, respectively.
- The study provides insights into catalyst design principles by correlating electronic structure with catalytic performance.
- Optimizing strain offers a viable strategy for further enhancing the catalytic efficiency of these materials.
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