Structural Chemistry

, Volume 30, Issue 1, pp 85–96 | Cite as

Adsorption of toxic mercury, lead, cadmium, and arsenic ions on black phosphorous nanosheet: first-principles calculations

  • Mohammad Ghashghaee
  • Mehdi GhambarianEmail author
Original Research


The applicability of the black phosphorus monolayer (BPML) material to remove cadmium, lead, mercury, and arsenic ions from contaminated environments was evaluated. The coordination of metal ion varied from two to four. Both expanding and contracting distortions were observed. The bandgap of BPML was enlarged by 0.12–1.10 eV, with the smallest and largest changes for Pb (II) and Hg (II), respectively. After decoration, all decorated BPML nanosheets kept their p-type semiconducting property. The total density of states (TDOS) plots indicated the marked impact of the adatoms on the Fermi level of BPML. The considerably high adsorption energies followed the sequence of Pb (II) < Cd (II) < Hg (II) << As (III), in full correspondence with the remarkable charge transfers (0.440–1.236 e). The localized orbital locator (LOL) profiles revealed the nature of the interactions.


Black phosphorus Heavy metal Adsorption DFT Mercury Lead Cadmium Arsenic Environment 2D material Semiconductor Sensor 



Technical assistance from Ms. Mahboobeh Balar is gratefully acknowledged.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2018_1173_MOESM1_ESM.pdf (3 mb)
ESM 1 (PDF 3111 kb)


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Authors and Affiliations

  1. 1.Department of Process DesignFaculty of Petrochemicals, Iran Polymer and Petrochemical InstituteTehranIran
  2. 2.Gas Conversion Department, Faculty of PetrochemicalsIran Polymer and Petrochemical InstituteTehranIran

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