Journal
NANOSCALE
Volume 14, Issue 15, Pages 5782-5793Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1nr08445c
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Funding
- Guangdong Innovation Research Team for Higher Education [2017KCXTD030]
- High-Level Talents Project of Dongguan University of Technology [KCYKYQD2017017]
- Engineering Research Center of None-Food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes [2016GCZX009]
- Research Center of New Energy Materials [KCYCXPT2017005]
- Guangdong Basic and Applied Basic Research Foundation [2021A1515110702]
- Australian Government
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This study evaluates the suitability of a 2D layered silicon phosphide material as a substrate for electrochemical nitrogen reduction. The introduction of a phosphorus defect enhances the activation and stability of the material, while suppressing the formation of by-products.
Electroreduction of N-2 is a highly promising route for NH3 production. The lack of efficient catalysts that can activate and then reduce N-2 into NH3 limits this as a pragmatic application. In this work, a 2D layered group IV-V material, silicon phosphide (SiP), is evaluated as a suitable substrate for the electrochemical nitrogen reduction reaction (ENRR). To capture N-2, one phosphorus (P) defect was introduced on the plane of SiP. DFT calculations found that the defective SiP monolayer (D1-SiP, which is defined by the P-defect on SiP) exhibits enormous prospects towards the ENRR because of enhanced electron conductivity, good activation on N-2, lower limiting potential (U-L = -0.87 V) through the enzymatic pathway, smooth charge transfer between the catalyst and the reaction species, and robust thermal stability. Importantly, D1-SiP demonstrates the suppressed activities on producing of H-2 and N2H4 side-products. This research demonstrates the potential of 2D metal-free Si-based catalysts for nitrogen fixation and further enriches the study of group IV-V materials for the ENRR.
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