Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide
To maximize the potential of monolayer molybdenum disulfide (MoS2) sheet in the disposal of heavy metal ions in wastewater, we compared the adsorption of several common heavy metal ions (including Cr3+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, and Pb2+) in wastewater on the monolayer MoS2 sheet through first-p...
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KeAi Communications Co., Ltd.
2021-10-01
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| Series: | Green Energy & Environment |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2468025720300923 |
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| author | Zheng Zhang Kai Chen Qiang Zhao Mei Huang Xiaoping Ouyang |
| author_facet | Zheng Zhang Kai Chen Qiang Zhao Mei Huang Xiaoping Ouyang |
| author_sort | Zheng Zhang |
| collection | DOAJ |
| description | To maximize the potential of monolayer molybdenum disulfide (MoS2) sheet in the disposal of heavy metal ions in wastewater, we compared the adsorption of several common heavy metal ions (including Cr3+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, and Pb2+) in wastewater on the monolayer MoS2 sheet through first-principles calculation. Our simulation results show that the monolayer MoS2 sheet is a potential heavy metal adsorption material because of the attractive interaction between them. The most negative adsorption energy determines that the TMo site is the most stable adsorption site for the heavy metal ions. The attractive interaction is considered as chemical adsorption, and it is closely related to charge transfer. The orbital hybridization between S p and heavy metal ions p and d states electrons contributes to the adsorption, except the orbital hybridization between S p and Pb p states electrons contributes to the Pb2+ adsorption. All the results show that the monolayer MoS2 sheet is most suitable for removing Ni2+ and Cr3+ ions from wastewater, followed by Cu2+ and Pb2+. For the ions Cd2+, Zn2+, and Hg2+, its adsorption strength remains to be improved. |
| first_indexed | 2024-12-22T11:02:16Z |
| format | Article |
| id | doaj.art-3e04896ed997473abbfc9b991b57532a |
| institution | Directory Open Access Journal |
| issn | 2468-0257 |
| language | English |
| last_indexed | 2024-12-22T11:02:16Z |
| publishDate | 2021-10-01 |
| publisher | KeAi Communications Co., Ltd. |
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| series | Green Energy & Environment |
| spelling | doaj.art-3e04896ed997473abbfc9b991b57532a2022-12-21T18:28:28ZengKeAi Communications Co., Ltd.Green Energy & Environment2468-02572021-10-0165751758Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfideZheng Zhang0Kai Chen1Qiang Zhao2Mei Huang3Xiaoping Ouyang4Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China; School of Nuclear Science and Engineering, North China Electric Power University, Beijing, 102206, ChinaBeijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China; School of Nuclear Science and Engineering, North China Electric Power University, Beijing, 102206, ChinaBeijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China; School of Nuclear Science and Engineering, North China Electric Power University, Beijing, 102206, China; Corresponding author. Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China.Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China; School of Nuclear Science and Engineering, North China Electric Power University, Beijing, 102206, ChinaBeijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China; School of Nuclear Science and Engineering, North China Electric Power University, Beijing, 102206, China; Northwest Institute of Nuclear Technology, Xi'an, 710024, China; School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, ChinaTo maximize the potential of monolayer molybdenum disulfide (MoS2) sheet in the disposal of heavy metal ions in wastewater, we compared the adsorption of several common heavy metal ions (including Cr3+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, and Pb2+) in wastewater on the monolayer MoS2 sheet through first-principles calculation. Our simulation results show that the monolayer MoS2 sheet is a potential heavy metal adsorption material because of the attractive interaction between them. The most negative adsorption energy determines that the TMo site is the most stable adsorption site for the heavy metal ions. The attractive interaction is considered as chemical adsorption, and it is closely related to charge transfer. The orbital hybridization between S p and heavy metal ions p and d states electrons contributes to the adsorption, except the orbital hybridization between S p and Pb p states electrons contributes to the Pb2+ adsorption. All the results show that the monolayer MoS2 sheet is most suitable for removing Ni2+ and Cr3+ ions from wastewater, followed by Cu2+ and Pb2+. For the ions Cd2+, Zn2+, and Hg2+, its adsorption strength remains to be improved.http://www.sciencedirect.com/science/article/pii/S2468025720300923Monolayer MoS2Heavy metal ionsAdsorptionWastewaterFirst-principles calculation |
| spellingShingle | Zheng Zhang Kai Chen Qiang Zhao Mei Huang Xiaoping Ouyang Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide Green Energy & Environment Monolayer MoS2 Heavy metal ions Adsorption Wastewater First-principles calculation |
| title | Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide |
| title_full | Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide |
| title_fullStr | Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide |
| title_full_unstemmed | Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide |
| title_short | Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide |
| title_sort | comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide |
| topic | Monolayer MoS2 Heavy metal ions Adsorption Wastewater First-principles calculation |
| url | http://www.sciencedirect.com/science/article/pii/S2468025720300923 |
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