DFT study of the oxidation of Hg0 by O2 on an Mn-doped buckled g-C3N4 catalyst

Shuai Liu, Mengxia Xu, Yipei Chen, Xueliang Mu, Jiahui Yu, Gang Yang, Xiang Luo, Peng Jiang, Tao Wu

Research output: Journal PublicationArticlepeer-review

12 Citations (Scopus)


Due to the water-insoluble nature of Hg0, its oxidization to Hg2+, which is water-soluble, is a viable approach for its effective removal at coal-fired plants using existing flue gas desulfurization (FGD) unit. In this study, the adsorption and oxidation of elemental mercury on an Mn-doped g-C3N4 material were investigated. The spin-polarized density functional theory method was adapted to optimize the geometry structures and then to determine the corresponding electronic structures, while the CI-NEB method was adopted to search for the stable intermediates during the reaction(s). The analysis of energy and project density of states shows that the Mn-g-C3N4 exhibits an excellent affinity to Hg atoms. It is found that it is feasible for Hg atoms to oxidize on the Mn-g-C3N4 surface via two possible E-R paths, but with relatively high energy barriers. This research provides insights into a viable way for mercury removal using O2 as the oxidizing agent.

Original languageEnglish
Pages (from-to)83-89
Number of pages7
JournalCurrent Applied Physics
Early online date21 Jul 2020
Publication statusPublished Online - 21 Jul 2020


  • Density functional theory
  • Mercury oxidation
  • O
  • Single Mn atom
  • g-CN

ASJC Scopus subject areas

  • General Materials Science
  • General Physics and Astronomy


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