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Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study
Abstract
The production of ammonia (NH 3 ) from molecular dinitrogen (N 2 ) under mild conditions is one of the most attractive and challenging processes in chemistry. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag) supported on the experimentally available defective boron nitride (TM–BN) monolayer with a boron monovacancy as a N 2 fixation electrocatalyst. Our computations revealed that the single Mo atom supported by a defective BN nanosheet exhibits the highest catalytic activity for N 2 fixation at room temperature through an enzymatic mechanism with a quite low overpotential of 0.19 V. The high spin-polarization, selective stabilization of N 2 H* species, or destabilizing NH 2 * species are responsible for the high activity of the Mo-embedded BN nanosheet for N 2 fixation. This finding opens a new avenue of NH 3 production by single-atom electrocatalysts under ambient conditions.
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Cited by
A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions
Cui, X., Tang, C., & Zhang, Q. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201800369 · Cited by 1,314
Enhancing Electrocatalytic Water Splitting by Strain Engineering
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Defect engineering in earth-abundant electrocatalysts for CO2 and N2 reduction
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Recent Advances in MOF‐Derived Single Atom Catalysts for Electrochemical Applications
Song, Z., Zhang, L., Doyle‐Davis, K., Fu, X., Luo, J., & Sun, X. (2020) · Advanced Energy Materials · doi:10.1002/aenm.202001561 · Cited by 412
Metadata
- Authors
- Zhao, J., & Chen, Z.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-08-30
- Volume
- 139
- Issue
- 36
- Pages
- 12480-12487
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2744886316
- Cited by
- 1,249
- References
- 8
- FWCI
- 36.60
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zhao, J., & Chen, Z. (2017). Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.7b05213
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