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Published on: June 21, 2017
Platinum monolayer dispersed on MXenes for electrocatalyzed hydrogen evolution: a first-principles study
Mingqi He1, Yanan Zhou2, Qiquan Luo3
1Department of Chemical Physics, Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. jlyang@ustc.edu.cn.
This study reveals a platinum monolayer on Mo2TiC2 as a highly efficient catalyst for the hydrogen evolution reaction (HER). Strong metal-support interactions optimize hydrogen adsorption, paving the way for low-platinum catalysts.
Area of Science:
- Catalysis
- Materials Science
- Electrochemistry
Background:
- Efficient hydrogen evolution reaction (HER) catalysts are crucial for clean energy technologies.
- Maximizing platinum utilization and understanding metal-support interactions are key challenges in HER catalyst design.
Purpose of the Study:
- To investigate the catalytic activity of a platinum monolayer on a Mo2TiC2 substrate (PtML/Mo2TiC2) for the HER.
- To elucidate the anchoring mechanism and electronic properties governing the catalyst's performance.
Main Methods:
- Density functional theory (DFT) calculations were employed to study the PtML/Mo2TiC2 system.
- Analysis included electronic structure, hydrogen adsorption, and reaction mechanisms.
Main Results:
- The Pt monolayer exhibited a Pt(111)-like structure with enhanced Pt-Pt bonding and significant charge transfer from the Mo2TiC2 support.
- Strong metal-support interaction optimized hydrogen adsorption, leading to high HER activity.
- The Volmer-Tafel mechanism was identified as dominant on the hydrogen-covered PtML/Mo2TiC2 surface.
Conclusions:
- PtML/Mo2TiC2 demonstrates excellent HER performance due to optimized electronic properties and strong metal-support interaction.
- This system offers a promising pathway for developing stable, efficient, and low-platinum HER catalysts.
- The findings provide fundamental insights into designing advanced electrocatalysts.
