Constructing the frustrated Lewis pairs within N,S-codoped carbon to reveal the role of adjacent heteroatom sites for highly effective removal of heavy metal ions

Junwu Chen, Menglei Yuan, Weiquan Cai, Jiahao Wei, Jinpeng Zhou, Pei Liu, Zhichao Yang, Jinlu Luo, Qing Xia, Zhijun Cai

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

Heteroatom doping is a promising strategy for improving adsorption performance of cost-effective carbon materials for heavy-metal ions from wastewater. However, the lack of theoretical research restricts its development. Herein, theoretical simulations successfully predict that the short distance between the N and S sites is a key factor for the N,S-codoped carbon with a higher adsorption capacity than that of the single doping carbon. Inspired by this interesting finding, a low-energy and ultrafast approach is proposed to prepare N,S-codoped carbon within only 10 s from ternary deep eutectic solvents. Benefiting from the unique dual-doped architecture, the adsorption capacity of the N,S-codoped carbon for Cr(VI) is significantly enhanced to 564.7 mg/g in comparison with single doped carbon (396.2 mg/g) and pristine carbon (186.4 mg/g). The further calculations of energy and electronic structure reveal that adjacent –NH3+ and –SO2– groups can generate frustrated Lewis pairs (FLPs). Such FLP-type sites can promote the adsorption and reduction of Cr(VI) ions due to enhanced electron transfer between functional groups and Cr(VI) ions. This work provides an in-depth comprehension and guidance for synthesis of heteroatom-codoped carbon-based materials with excellent separation performance for heavy metal ions.

Original languageEnglish
Article number130153
JournalChemical Engineering Journal
Volume422
DOIs
StatePublished - 15 Oct 2021
Externally publishedYes

Keywords

  • Carbon
  • Cr(VI) adsorption
  • Deep eutectic solvents
  • N,S-codoping
  • Ultrafast carbonization

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