Related Experiment Video
Updated: Jun 13, 2025
08:40
Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
3.5K
Proposing explainable descriptors towards enhanced N2 reduction performance on the two-dimensional bismuthine
Dengning Sun1, Xiaokun Du1, Jing Chen2
1School of Materials Science and Engineering, Jiangsu University, 212013 Zhenjiang, P. R. China. ztsun@ujs.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|June 12, 2025
Summary
New descriptors predict p-block electrocatalysts for nitrogen reduction reaction (NRR). These descriptors, based on atomic properties, enable rapid screening of promising catalysts like C-doped and Si-doped bismuthine for efficient NRR.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- p-Block element electrocatalysts are crucial for nitrogen reduction reaction (NRR).
- Developing effective methods for designing and screening NRR electrocatalysts remains a challenge.
- Understanding NRR mechanisms is key to optimizing catalyst performance.
Purpose of the Study:
- To develop explicit and interpretable descriptors for predicting NRR activity and selectivity.
- To enable rapid screening of p-block element-based electrocatalysts.
- To identify promising candidates for the electrochemical nitrogen reduction reaction.
Main Methods:
- High-throughput theoretical simulations were employed.
- A symbolic regression algorithm was utilized to derive descriptors.
- Descriptors were based on inherent atomic properties, independent of DFT calculations.
- Two-dimensional bismuthine systems with doped or adsorbed p-block elements were studied as examples.
Main Results:
- Explicit and interpretable descriptors were successfully developed for p-block electrocatalysts.
- Descriptors accurately predicted NRR activity and selectivity for both doped and adsorbed bismuthine systems.
- Five potential candidates, including C-doped and Si-doped bismuthine, were screened with outstanding performance.
- C-doped and Si-doped bismuthine exhibited favorable limiting potentials and selectivity over hydrogen evolution.
Conclusions:
- The developed descriptors offer a feasible approach for designing and screening NRR electrocatalysts.
- This method accelerates the discovery of efficient and selective catalysts for the nitrogen reduction reaction.
- The findings are expected to guide experimental research in developing advanced electrocatalysts.
