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Updated: Jun 28, 2025
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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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Breaking Highly Ordered PtPbBi Intermetallic with Disordered Amorphous Phase for Boosting Electrocatalytic Hydrogen
Fukai Feng1,2, Chaoqun Ma1,2, Sumei Han1,2
1State Key Laboratory of Nuclear Power Safety Technology and Equipment, University of Science and Technology Beijing, Beijing, 100083, China.
Angewandte Chemie (International Ed. in English)
|April 16, 2024
Summary
Ultrathin amorphous/intermetallic (A/IMC) PtPbBi nanosheets boost hydrogen evolution and alcohol oxidation reactions. This novel heterophase structure offers enhanced electrocatalytic performance and stability for energy applications.
Area of Science:
- Materials Science
- Electrochemistry
- Nanotechnology
Background:
- Amorphous/intermetallic (A/IMC) heterophase structures enhance electrocatalyst performance by optimizing electronic structure and creating active sites.
- Noble metal-based intermetallic compound (IMC) electrocatalysts benefit from A/IMC interfaces.
Purpose of the Study:
- To synthesize ultrathin amorphous/intermetallic PtPbBi nanosheets (NSs).
- To evaluate the electrocatalytic activity of these NSs for hydrogen evolution reaction (HER) and alcohol oxidation reactions (MOR, EOR).
Main Methods:
- Synthesis of ultrathin A/IMC PtPbBi nanosheets.
- Electrochemical testing for HER and alcohol oxidation reactions.
- Density functional theory (DFT) calculations to understand catalytic mechanisms.
Main Results:
- A/IMC PtPbBi NSs achieved a low HER overpotential (25 mV at 10 mA cm⁻²) with 100-hour stability.
- PtPbBi NSs demonstrated 13.2x and 14.5x higher mass activities for MOR and EOR compared to commercial Pt/C.
- DFT calculations revealed synergistic effects enhancing electron transfer and catalytic activity.
Conclusions:
- The A/IMC PtPbBi NSs represent a novel heterophase nanomaterial with superior electrocatalytic properties.
- This study provides a new strategy for designing high-performance electrocatalysts for diverse electrochemical applications.
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