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6CCVD Research

The Construction of Surface-Frustrated Lewis Pair Sites to Improve the Nitrogen Reduction Catalytic Activity of In2O3

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2023-10-17
JournalMolecules
AuthorsMingqian Wang, Ming Zheng, Yuchen Sima, Chade Lv, Xin Zhou
InstitutionsHarbin Institute of Technology, Heilongjiang Institute of Technology
Citations1

Abstract

Section titled ā€œAbstractā€

The construction of a surface-frustrated Lewis pairs (SFLPs) structure is expected to break the single electronic state restriction of catalytic centers of P-region element materials, due to the existence of acid-base and basic active canters without mutual quenching in the SFLPs system. Herein, we have constructed eight possible SFLPS structures on the In2O3 (110) surface by doping non-metallic elements and investigated their performance as electrocatalytic nitrogen reduction catalysts using density functional theory (DFT) calculations. The results show that P atom doping (P@In2O3) can effectively construct the structure of SFLPs, and the doped P atom and In atom near the vacancy act as Lewis base and acid, respectively. The P@In2O3 catalyst can effectively activate N2 molecules through the enzymatic mechanism with a limiting potential of āˆ’0.28 eV and can effectively suppress the hydrogen evolution reaction (HER). Electronic structure analysis also confirmed that the SFLPs site can efficiently capture N2 molecules and activate Nā‰”N bonds through a unique ā€œdonation-acceptanceā€ mechanism.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
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  3. 2020 - Aqueous electrocatalytic N2 reduction for ambient NH3 synthesis: Recent advances in catalyst development and performance improvement [Crossref]
  4. 2019 - Heterogeneous electrocatalysts design for nitrogen reduction reaction under ambient conditions [Crossref]
  5. 2023 - Recent progress in electrocatalytic nitrogen reduction to ammonia (NRR) [Crossref]
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  7. 2021 - Electrochemical reduction of nitrogen to ammonia: Progress, challenges and future outlook [Crossref]
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  9. 2020 - A Highly Efficient Metal-Free Electrocatalyst of F-Doped Porous Carbon toward N2 Electroreduction [Crossref]
  10. 2020 - Boosting Electrocatalytic Ammonia Production through Mimicking ā€œĻ€ Back-Donationā€ [Crossref]

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