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Updated: Sep 27, 2025
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Highly Loaded Independent Pt0 Atoms on Graphdiyne for pH-General Methanol Oxidation Reaction
Lan Hui1,2, Yurui Xue1,3, Chengyu Xing1
1Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, P. R. China.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|April 8, 2022
Summary
A novel N-doped graphdiyne supported platinum atomic catalyst (Pt/NGDY) offers superior methanol oxidation reaction (MOR) performance. This low-cost, anti-poisoning catalyst demonstrates excellent activity and durability across various pH levels.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Platinum-based catalysts are crucial for efficient methanol oxidation reactions (MOR).
- Existing noble metal catalysts suffer from high costs, susceptibility to poisoning, and limited commercial viability.
- There is a significant need for cost-effective, anti-poisoning catalysts for MOR.
Purpose of the Study:
- To develop a novel catalyst for efficient and durable methanol oxidation reactions.
- To investigate the performance of N-doped graphdiyne supported zero-valent platinum atomic catalyst (Pt/NGDY) for MOR.
- To explore the anti-poisoning capabilities and pH adaptability of the new catalyst.
Main Methods:
- Synthesis of zero-valent platinum atomic catalyst on N-doped graphdiyne (Pt/NGDY).
- Electrochemical testing of Pt/NGDY for MOR in alkaline, acid, and neutral solutions.
- Density Functional Theory (DFT) calculations to elucidate the catalytic mechanism.
Main Results:
- Pt/NGDY exhibits excellent activity and high CO tolerance for MOR, with specific activities of 154.2 mA cm-2 in alkaline, 29 mA cm-2 in acid, and 22 mA cm-2 in neutral solutions.
- The specific activity of Pt/NGDY is 9 times higher than Pt/C in alkaline solution.
- DFT calculations confirm that nitrogen incorporation enhances Pt coverage and stability, leading to superior electroactivity and durability.
Conclusions:
- Pt/NGDY is a highly active, stable, and anti-poisoning electrocatalyst for MOR.
- The unique atomic state of Pt on NGDY balances electroactivity and stability, offering a promising alternative to conventional catalysts.
- This research paves the way for the development of advanced catalysts for energy conversion applications.
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