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Theoretical calculations, molecular dynamics simulations and experimental investigation of the adsorption of cadmium(ii) on amidoxime-chelating cellulose
Liuchun Zheng1,2; Shiping Zhang1,2; Wen Cheng1; Lijuan Zhang3; Peipei Meng4; Tao Zhang1; Huajian Yu1; Dan Peng5
2019-06-14
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
ISSN2050-7488
Volume7Issue:22Pages:13714-13726
Abstract

Amidoxime-chelating cellulose (ACCS) was obtained through comprehensive modification, i.e. alkalization, etherification, amination and chelating; then, the adsorption of cadmium(II) was investigated by batch experiments, characterization, computational theoretical calculations and molecular dynamics simulations. Isothermal adsorption showed that the Freundlich equation described the adsorption data well at pH 5.0 and 7.0, whereas the Langmuir model was in good accordance at pH 1.0 and 3.0. As confirmed, ACCS exhibited the best Cd(II) adsorption capacity (134.13 mg g-1 ) at pH 5.0 and even retained considerable adsorption performance under extremely acidic conditions. Additionally, it maintained excellent adsorbability and little weight loss after 5 cycles. Further, the adsorption structure of 2662 type ACCS was determined by quantum molecular (QM) and molecular orbital (MO) investigations. On the basis of this structure, the amidoxime group (–C(NH2)=NOH) was proved to be key in the adsorption process by Mulliken charge analysis and molecular dynamics simulations. Furthermore, the binding energy values clearly indicated that Cd(II) favors binding with C–NH2 over C=N–OH in the amidoxime group. In summary, our interpretation of the overall adsorption mechanism was well quantified by efficient calculations and simulations.

DOI10.1039/c9ta03622a
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000470928800028
PublisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
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Cited Times [WOS]:2   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorLiuchun Zheng
Affiliation1.School of Environment, South China Normal University, Guangzhou Higher Education Mega Center, Guangzhou, 510006, PR China
2.School of Chemistry and Environment, South China Normal University, Guangzhou Higher Education Mega Center, Guangzhou, 510006, PR China. E-mail: lczhengscnu1@163.com; Fax: +86 20 39380187; Tel: +86 20 39310250
3.School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, PR China
4.College of Environment, Jinan University, Guangzhou, 510632, PR China
5.Department of Transportation and Environment, Shenzhen Institute of Information Technology, Shenzhen, 518172, PR China
Recommended Citation
GB/T 7714
Liuchun Zheng,Shiping Zhang,Wen Cheng,et al. Theoretical calculations, molecular dynamics simulations and experimental investigation of the adsorption of cadmium(ii) on amidoxime-chelating cellulose[J]. JOURNAL OF MATERIALS CHEMISTRY A,2019,7(22):13714-13726.
APA Liuchun Zheng.,Shiping Zhang.,Wen Cheng.,Lijuan Zhang.,Peipei Meng.,...&Dan Peng.(2019).Theoretical calculations, molecular dynamics simulations and experimental investigation of the adsorption of cadmium(ii) on amidoxime-chelating cellulose.JOURNAL OF MATERIALS CHEMISTRY A,7(22),13714-13726.
MLA Liuchun Zheng,et al."Theoretical calculations, molecular dynamics simulations and experimental investigation of the adsorption of cadmium(ii) on amidoxime-chelating cellulose".JOURNAL OF MATERIALS CHEMISTRY A 7.22(2019):13714-13726.
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