Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer

Xue liang Mu, Xiang Gao, Hai tao Zhao, Michael George, Tao Wu

Research output: Journal PublicationArticlepeer-review

11 Citations (Scopus)
50 Downloads (Pure)


Elemental mercury has become a global concern because of its significant impact on human health and the ecosystem. A lot of effort has been put towards the removal of elemental mercury from the 2H-MoS2 (prismatic structure of MoS2). However, the mechanism of 1T-MoS2 (polytype structure of MoS2) in Hg0 capture remains unexplored. In this study, density functional theory (DFT) was adopted to investigate the adsorption mechanism of Hg on a 1T-MoS2 monolayer. The different possible adsorption positions on the 1T-MoS2 were examined. For different adsorption configurations, the changes in electronic property were also studied to understand the adsorption process. The results elucidated that chemisorption dominates the adsorption between Hg0 atoms and the 1T-MoS2. It was found that the TMo (on top of the Mo atom) position is the strongest adsorption configuration among all the possible adsorption positions. The adsorption of Hg0 atoms on the 1T-MoS2 monolayer is influenced by adjacent S and Mo atoms. The adsorbate Hg0 atom is found being oxidized on the TMo position of the 1T-MoS2 with an adsorption energy of −1.091 eV. From the partial density of states (PDOS) analysis of the atoms, the strong interaction between Hg0 and the 1T-MoS2 surface is caused by the significant overlap among the d orbitals of the mercury atom and the s orbital of the S atom and p and d orbitals of the Mo atom.

Original languageEnglish
Pages (from-to)60-67
Number of pages8
JournalJournal of Zhejiang University: Science A
Issue number1
Publication statusPublished - 1 Jan 2018


  • 1T-MoS monolayer
  • Adsorption mechanism
  • Density functional theory (DFT)
  • Mercury capture

ASJC Scopus subject areas

  • General Engineering


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