Theoretical Evaluation of Highly Efficient Nitrate Reduction to Ammonia on InBi
Qingchao Fang1, Hanqing Yin1,2, Xin Mao1
1School of Chemistry and Physics, Queensland University of Technology (QUT), Gardens Point Campus, Brisbane, Queensland, 4000, Australia.
The Journal of Physical Chemistry Letters
|March 1, 2023
Summary
This study explores indium-bismuth (InBi) as a novel electrocatalyst for converting nitrate to ammonia. DFT calculations show InBi efficiently catalyzes nitrate reduction to ammonia while suppressing hydrogen evolution, offering a promising solution for wastewater treatment and ammonia synthesis.
Area of Science:
- Electrochemistry
- Materials Science
- Computational Chemistry
Background:
- Electrocatalytic reduction of nitrate to ammonia is a key process for wastewater treatment and ammonia production.
- Developing highly efficient electrocatalysts for this reaction remains a significant challenge.
Purpose of the Study:
- To systematically investigate the potential of indium-bismuth (InBi) as an electrocatalyst for nitrate reduction to ammonia (NRA).
- To elucidate the reaction mechanism and identify factors contributing to catalytic activity and selectivity.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to study the electrocatalytic performance of InBi.
- Analysis of reaction pathways, intermediate adsorption, and activation energies.
- Evaluation of competing hydrogen evolution reaction (HER) on the InBi surface.
Main Results:
- InBi demonstrates high activity for NRA, favoring an O-end pathway with a downhill free energy profile for intermediates.
- Strong orbital hybridization between oxygen and indium atoms enhances nitrate adsorption and charge transfer.
- The hydrogen evolution reaction (HER) is effectively suppressed due to weak proton adsorption on InBi.
Conclusions:
- InBi shows significant potential as a novel electrocatalyst for nitrate reduction to ammonia.
- The findings provide insights into designing efficient NRA electrocatalysts by considering orbital hybridization and proton adsorption.
- This research opens avenues for practical applications in sustainable ammonia production and wastewater remediation.
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