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Peer-reviewedCC BY 4.0Molecules

Main-Group Metal Atoms Anchored on Borophene/Al(111) as an Efficient Catalyst for Electrocatalytic Nitrate Pollutant Reduction Reactions: A First-Principle Perspective

  • Zhenhua Liu1,2,3
  • Tian Gao4
  • He Wang5
  • Yueyue Zhang4
  • Yutong Han4
  • Yixuan Gu4
  • Honghui Teng1,3
  • Hao Sun4
5 affiliations
  1. 1College of Engineering, Jilin Normal University, Siping 136000, China
  2. 2College of Chemistry, Jilin Normal University, Siping 136000, China
  3. 3Jilin Provincial Key Laboratory of Emerging Contaminants Identification and Control, Jilin Normal University, Siping 136000, China
  4. 4Institute of Functional Material Chemistry, Faculty of Chemistry, National & Local United Engineering Lab for Power Battery, Northeast Normal University, Changchun 130024, China
  5. 5Key Laboratory of Preparation and Application of Environmental Friendly Materials, Ministry of Education, Jilin Normal University, Changchun 130103, China
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Abstract

Ammonia is essential for sustainable development, and electrochemical nitrate reduction (e-NitRR) enables simultaneous nitrate remediation and ammonia recovery. Here, main-group single atoms anchored on honeycomb borophene/Al(111) (M-HB/Al(111)) were systematically investigated. Screening based on binding energies, aggregation tendencies, and molecular dynamics identified nine stable configurations among eleven candidates. Li-HB/Al(111) and Na-HB/Al(111) exhibited outstanding activity, with limiting potentials of −0.04 and −0.13 V, respectively. Charge density and projected density-of-states analyses revealed an ‘‘ionic-bond fixation and electron bridge’’ mechanism, in which metal sites stabilize NO3- through ionic interactions and facilitate electron transfer from the substrate to intermediates. Moreover, a descriptor integrating NO3− adsorption free energy, atomic radius, and valence electron number correlated strongly with catalytic activity. These findings identify efficient main-group electrocatalysts, clarify the atomic-scale reaction mechanism, and establish quantitative principles for rational e-NitRR catalyst design, providing theoretical guidance for nitrate valorization and sustainable ammonia production in practical aqueous treatment systems.

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Cite

BibTeXRIS
BibTeX
@article{liu2026maingroup,
  title = {{Main-Group Metal Atoms Anchored on Borophene/Al(111) as an Efficient Catalyst for Electrocatalytic Nitrate Pollutant Reduction Reactions: A First-Principle Perspective}},
  author = {Zhenhua Liu and Tian Gao and He Wang and Yueyue Zhang and Yutong Han and Yixuan Gu and Honghui Teng and Hao Sun},
  journal = {Molecules},
  year = {2026},
  month = nov,
  doi = {10.3390/molecules31213983},
  url = {https://www.mdpi.com/1420-3049/31/21/3983},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Main-Group Metal Atoms Anchored on Borophene/Al(111) as an Efficient Catalyst for Electrocatalytic Nitrate Pollutant Reduction Reactions: A First-Principle Perspective
AU  - Zhenhua Liu
AU  - Tian Gao
AU  - He Wang
AU  - Yueyue Zhang
AU  - Yutong Han
AU  - Yixuan Gu
AU  - Honghui Teng
AU  - Hao Sun
PY  - 2026
DA  - 2026/11/04
JO  - Molecules
DO  - 10.3390/molecules31213983
UR  - https://www.mdpi.com/1420-3049/31/21/3983
AB  - Ammonia is essential for sustainable development, and electrochemical nitrate reduction (e-NitRR) enables simultaneous nitrate remediation and ammonia recovery. Here, main-group single atoms anchored on honeycomb borophene/Al(111) (M-HB/Al(111)) were systematically investigated. Screening based on binding energies, aggregation tendencies, and molecular dynamics identified nine stable configurations among eleven candidates. Li-HB/Al(111) and Na-HB/Al(111) exhibited outstanding activity, with limiting potentials of −0.04 and −0.13 V, respectively. Charge density and projected density-of-states analyses revealed an ‘‘ionic-bond fixation and electron bridge’’ mechanism, in which metal sites stabilize NO3- through ionic interactions and facilitate electron transfer from the substrate to intermediates. Moreover, a descriptor integrating NO3− adsorption free energy, atomic radius, and valence electron number correlated strongly with catalytic activity. These findings identify efficient main-group electrocatalysts, clarify the atomic-scale reaction mechanism, and establish quantitative principles for rational e-NitRR catalyst design, providing theoretical guidance for nitrate valorization and sustainable ammonia production in practical aqueous treatment systems.
SN  - 1420-3049
ER  -