Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation †
The environmental concern posed by toxic heavy metal pollution in soil and water has grown. Ca-based layered double hydroxides (LDHs) have shown exceptional efficacy in eliminating heavy metal cations through the formation of super-stable mineralization structures (SSMS). Nevertheless, it is still u...
| Autori principali: | , , , , , , , , , , , |
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| Natura: | Journal article |
| Lingua: | English |
| Pubblicazione: |
Royal Society of Chemistry
2024
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| _version_ | 1826313539038478336 |
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| author | Li, Z Xu, N Ren, J Hao, H Gao, R Kong, X Yan, H Hua, X Peng, Y Ma, S O'Hare, D Zhao, Y |
| author_facet | Li, Z Xu, N Ren, J Hao, H Gao, R Kong, X Yan, H Hua, X Peng, Y Ma, S O'Hare, D Zhao, Y |
| author_sort | Li, Z |
| collection | OXFORD |
| description | The environmental concern posed by toxic heavy metal pollution in soil and water has grown. Ca-based layered double hydroxides (LDHs) have shown exceptional efficacy in eliminating heavy metal cations through the formation of super-stable mineralization structures (SSMS). Nevertheless, it is still unclear how the intricate coordination environment of Ca2+ in Ca-based LDH materials affects the mineralization performance, which hinders the development and application of Ca-based LDH materials as efficient mineralizers. Herein, we discover that, in comparison to a standard LDH, the mineralization efficiency for Cd2+ ions may be significantly enhanced in the pentacoordinated structure of defect-containing Ca-5-LDH utilizing both density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Furthermore, the calcination-reconstruction technique can be utilized to successfully produce pentacoordinated Ca-5-LDH. Subsequent investigations verified that Ca-5-LDH exhibited double the mineralization performance (421.5 mg g−1) in comparison to the corresponding pristine seven coordinated Ca-7OH/H2O-LDH (191.2 mg g−1). The coordination-relative mineralization mechanism of Ca-based LDH was confirmed by both theoretical calculations and experimental results. The understanding of LDH materials and their possible use in environmental remediation are advanced by this research. |
| first_indexed | 2024-09-25T04:16:06Z |
| format | Journal article |
| id | oxford-uuid:cd0f79a7-d1c8-4647-bc7b-254b8d073d9f |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-09-25T04:16:06Z |
| publishDate | 2024 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:cd0f79a7-d1c8-4647-bc7b-254b8d073d9f2024-07-19T20:13:42ZTheory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation †Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:cd0f79a7-d1c8-4647-bc7b-254b8d073d9fEnglishJisc Publications RouterRoyal Society of Chemistry2024Li, ZXu, NRen, JHao, HGao, RKong, XYan, HHua, XPeng, YMa, SO'Hare, DZhao, YThe environmental concern posed by toxic heavy metal pollution in soil and water has grown. Ca-based layered double hydroxides (LDHs) have shown exceptional efficacy in eliminating heavy metal cations through the formation of super-stable mineralization structures (SSMS). Nevertheless, it is still unclear how the intricate coordination environment of Ca2+ in Ca-based LDH materials affects the mineralization performance, which hinders the development and application of Ca-based LDH materials as efficient mineralizers. Herein, we discover that, in comparison to a standard LDH, the mineralization efficiency for Cd2+ ions may be significantly enhanced in the pentacoordinated structure of defect-containing Ca-5-LDH utilizing both density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Furthermore, the calcination-reconstruction technique can be utilized to successfully produce pentacoordinated Ca-5-LDH. Subsequent investigations verified that Ca-5-LDH exhibited double the mineralization performance (421.5 mg g−1) in comparison to the corresponding pristine seven coordinated Ca-7OH/H2O-LDH (191.2 mg g−1). The coordination-relative mineralization mechanism of Ca-based LDH was confirmed by both theoretical calculations and experimental results. The understanding of LDH materials and their possible use in environmental remediation are advanced by this research. |
| spellingShingle | Li, Z Xu, N Ren, J Hao, H Gao, R Kong, X Yan, H Hua, X Peng, Y Ma, S O'Hare, D Zhao, Y Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
| title | Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
| title_full | Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
| title_fullStr | Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
| title_full_unstemmed | Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
| title_short | Theory-driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
| title_sort | theory driven design of cadmium mineralizing layered double hydroxides for environmental remediation † |
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