ZnO monolayer-supported single atom catalysts for efficient electrocatalytic hydrogen evolution reaction
Rongzhi Wang1, Jin-Cheng Zheng1,2
1Department of Physics, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China. jczheng@xmu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|February 1, 2024
Summary
This study explores transition metal-doped ZnO monolayers as efficient hydrogen evolution reaction (HER) catalysts. Platinum, cobalt, and iridium-doped ZnO show high stability and activity, offering promising alternatives for clean energy applications.
Area of Science:
- Materials Science
- Catalysis
- Renewable Energy
Background:
- Hydrogen is a key sustainable energy carrier.
- Developing efficient hydrogen evolution reaction (HER) catalysts is crucial for clean energy.
- Two-dimensional materials offer unique catalytic properties.
Purpose of the Study:
- Investigate HER activity of transition metal-adsorbed and doped ZnO monolayers.
- Evaluate catalyst stability and performance under various conditions.
- Explore strain engineering effects on catalytic activity.
Main Methods:
- Density functional theory (DFT) calculations.
- Investigated 10 different transition metal atoms on ZnO monolayer.
- Analyzed Volmer-Tafel reaction mechanisms and strain engineering.
Main Results:
- Pt@ZnO-m, Co-doped ZnO-m, and Ir-doped ZnO-m exhibit high stability and HER activity.
- These catalysts show lower H adsorption free energy than pure Pt.
- Optimal Pt@ZnO-m has an H adsorption free energy of -0.017 eV.
- Volmer-Tafel step is energetically favorable.
- Co@ZnO-m and Ir@ZnO-m demonstrate wide pH range and acid-alkali resistance.
- Pt@ZnO-m and Co-doped ZnO-m maintain performance under strain (-4% to 4%).
Conclusions:
- Transition metal-doped ZnO monolayers are promising HER catalysts.
- Pt@ZnO-m, Co-doped ZnO-m, and Ir-doped ZnO-m offer superior or comparable performance to Pt.
- Strain engineering can further optimize catalyst performance.
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