Adsorption properties of two-dimensional carbon material towards the heavy metal ions

•The DFT study on the adsorption of pollutant Cd2+, Hg2+, and Pb2+ on carbon nanocone.•Analysis of possible charge transfers between the cations and the carbon nanocone.•TDDFT analysis showed “ligand to metal charge transfer” excitations for the complexes. The presence of toxic heavy metal ions in t...

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Published inJournal of molecular liquids Vol. 342; p. 117500
Main Authors Cao, Yan, Dhahad, Hayder A., Hussen, Hasanen M., Anqi, Ali E., Farouk, Naeim, Issakhov, Alibek, Xu, Nai-Yuan, Wei, Zhang
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.11.2021
Subjects
Carbon
Density functional theory
Heavy metals
Two-dimensional material
Density functional theory
Two-dimensional material
Carbon
Heavy metals
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Abstract •The DFT study on the adsorption of pollutant Cd2+, Hg2+, and Pb2+ on carbon nanocone.•Analysis of possible charge transfers between the cations and the carbon nanocone.•TDDFT analysis showed “ligand to metal charge transfer” excitations for the complexes. The presence of toxic heavy metal ions in the environment generating from industrial activities is one of the most drastic environmental threats that humanity is facing today. Herein, we theoretically study the removal of toxic heavy metals using the two-dimensional carbon materials such as pristine as well as Stone-Wales defect filled carbon cones. Our results show that carbon cones are promising materials to remove the Cd2+, Hg2+, and Pb2+cations in the solutions. Time-dependent density functional analysis also revealed “ligand to metal” excitations for the considered cation/carbon cone systems. The results of this study reveal that two-dimensional carbon cone is an important nanomaterial with possible unexpected properties. Therefore, many experimental and theoretical investigations are necessary to determine these properties.
AbstractList •The DFT study on the adsorption of pollutant Cd2+, Hg2+, and Pb2+ on carbon nanocone.•Analysis of possible charge transfers between the cations and the carbon nanocone.•TDDFT analysis showed “ligand to metal charge transfer” excitations for the complexes. The presence of toxic heavy metal ions in the environment generating from industrial activities is one of the most drastic environmental threats that humanity is facing today. Herein, we theoretically study the removal of toxic heavy metals using the two-dimensional carbon materials such as pristine as well as Stone-Wales defect filled carbon cones. Our results show that carbon cones are promising materials to remove the Cd2+, Hg2+, and Pb2+cations in the solutions. Time-dependent density functional analysis also revealed “ligand to metal” excitations for the considered cation/carbon cone systems. The results of this study reveal that two-dimensional carbon cone is an important nanomaterial with possible unexpected properties. Therefore, many experimental and theoretical investigations are necessary to determine these properties.
ArticleNumber 117500
Author Cao, Yan
Anqi, Ali E.
Hussen, Hasanen M.
Farouk, Naeim
Dhahad, Hayder A.
Xu, Nai-Yuan
Issakhov, Alibek
Wei, Zhang
Author_xml – sequence: 1
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  surname: Cao
  fullname: Cao, Yan
  organization: School of Mechatronic Engineering, Xi’an Technological University, Xi’an 710021, China
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  givenname: Hayder A.
  surname: Dhahad
  fullname: Dhahad, Hayder A.
  organization: Mechanical Engineering Department, University of Technology, Baghdad, Iraq
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  givenname: Hasanen M.
  surname: Hussen
  fullname: Hussen, Hasanen M.
  organization: Mechanical Engineering Department, University of Technology, Baghdad, Iraq
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  givenname: Ali E.
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  fullname: Anqi, Ali E.
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  givenname: Naeim
  surname: Farouk
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  givenname: Nai-Yuan
  surname: Xu
  fullname: Xu, Nai-Yuan
  email: xunaiyuan24@gmail.com
  organization: School of Chemistry and Materials Engineering, Huizhou University, Huizhou 516007, China
– sequence: 8
  givenname: Zhang
  surname: Wei
  fullname: Wei, Zhang
  organization: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
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CitedBy_id crossref_primary_10_1016_j_molliq_2022_120131
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Snippet •The DFT study on the adsorption of pollutant Cd2+, Hg2+, and Pb2+ on carbon nanocone.•Analysis of possible charge transfers between the cations and the carbon...
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SubjectTerms Carbon
Density functional theory
Heavy metals
Two-dimensional material
Title Adsorption properties of two-dimensional carbon material towards the heavy metal ions
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