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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Rationally Designed L12-Pt2RhFe Intermetallic Catalyst with High CO-Tolerance for Alkaline Methanol Electrooxidation
Lecheng Liang1, Kaiyang Xu2, Jinhui Liang1
1The Key Laboratory of Fuel Cell Technology of Guangdong Province, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, 510641, China.
Small (Weinheim an Der Bergstrasse, Germany)
|July 5, 2024
Summary
Developing an L1₂-Pt₂RhFe intermetallic catalyst enhances methanol electrooxidation. This new catalyst shows high CO tolerance and superior activity and durability, offering a promising pathway for efficient fuel cell applications.
Area of Science:
- Electrochemistry
- Materials Science
- Catalysis
Background:
- Rational design of efficient electrocatalysts for methanol electrooxidation is crucial for fuel cell technology.
- Understanding and controlling functional sites are key challenges in catalyst development.
- Methanol electrooxidation suffers from CO poisoning, limiting catalyst performance and durability.
Purpose of the Study:
- To develop a novel intermetallic catalyst with enhanced CO tolerance for methanol electrooxidation.
- To investigate the synergistic effects within the catalyst structure for improved performance.
- To provide insights into the role of hydroxyl binding energy in CO removal.
Main Methods:
- Synthesis of L1₂-Pt₂RhFe intermetallic catalyst supported on carbon (Pt₂RhFe/C).
- Electrochemical evaluation of catalyst activity, selectivity, and durability.
- Density functional theory (DFT) calculations to elucidate reaction mechanisms and active sites.
Main Results:
- Pt₂RhFe/C demonstrated exceptional CO tolerance and stability.
- Achieved a superior mass activity of 6.43 A mgPt⁻¹, significantly outperforming commercial PtRu/C and Pt/C catalysts.
- DFT calculations revealed synergistic effects: strong OH binding at Fe sites facilitates methanol dehydrogenation, while moderate OH binding at Rh sites promotes CO removal.
Conclusions:
- The L1₂-Pt₂RhFe intermetallic catalyst offers a promising strategy for highly efficient and durable methanol electrooxidation.
- Tuning hydroxyl binding energy is critical for mitigating CO poisoning and enhancing catalytic performance.
- This study provides valuable insights for designing next-generation electrocatalysts for fuel cells.
Keywords:
OH binding energyalkaline methanol electrooxidationfunctional siteshigh CO‐toleranceternary intermetallicMore Related Videos
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