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 in | Journal of molecular liquids Vol. 342; p. 117500 |
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Main Authors | , , , , , , , |
Format | Journal Article |
Language | English |
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Elsevier B.V
15.11.2021
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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. |
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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 givenname: Yan surname: Cao fullname: Cao, Yan organization: School of Mechatronic Engineering, Xi’an Technological University, Xi’an 710021, China – sequence: 2 givenname: Hayder A. surname: Dhahad fullname: Dhahad, Hayder A. organization: Mechanical Engineering Department, University of Technology, Baghdad, Iraq – sequence: 3 givenname: Hasanen M. surname: Hussen fullname: Hussen, Hasanen M. organization: Mechanical Engineering Department, University of Technology, Baghdad, Iraq – sequence: 4 givenname: Ali E. surname: Anqi fullname: Anqi, Ali E. organization: Department of Mechanical Engineering, College of Engineering, King Khalid University, Abha 61421, Saudi Arabia – sequence: 5 givenname: Naeim surname: Farouk fullname: Farouk, Naeim organization: Mechanical Engineering Department, College of Engineering, Prince Sattam Bin Abdulaziz University, Alkharj 16273, Saudi Arabia – sequence: 6 givenname: Alibek surname: Issakhov fullname: Issakhov, Alibek organization: Department of Mathematical and Computer Modelling, al-Farabi Kazakh National University, Almaty 050040, Kazakhstan – sequence: 7 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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