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Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study
Qing, Leying1,2; Li, Yu1,2; Tang, Weiqiang1,2; Zhang, Duo3; Han, Yongsheng4,5; Zhao, Shuangliang1,2
2019-03-26
Source PublicationLANGMUIR
ISSN0743-7463
Volume35Issue:12Pages:4254-4262
AbstractThe adsorption processes of ions into charged nanospace are associated with many practical applications. Whereas a large number of microporous materials have been prepared toward efficient adsorption of ions from solutions, theoretical models that allow for capturing the characteristics of ion dynamic adsorption into like-charged nanopores are still few. The difficulty originates from the overlapping of electric potentials inside the pores. Herein, a theoretical model is proposed by incorporating dynamic density functional theory with modified Poisson equation for investigating the dynamic adsorption of ions into like-charged nanoslits. This model is rationalized by comparing the theoretical predictions with corresponding simulation results. Afterward, by analyzing the adsorption dynamics, we show that the overlapping effect is associated with the pore size, ion bulk concentration, and surface charge density, and it plays a dominant role in the coupling between the total adsorption amount of ions and total adsorption time. Specifically, with weak overlapping effect, the total adsorption amount is intuitively proportional to the total adsorption time; however, when the overlapping effect is strong, the total adsorption amount may be inversely proportional to the total adsorption time, indicating that both high adsorption amount and short adsorption time can be achieved simultaneously. This work provides a meaningful insight toward the rational design and optimization of microporous materials for efficient ion adsorption.
DOI10.1021/acs.langmuir.9b00088
Language英语
WOS KeywordMUTUAL DIFFUSION-COEFFICIENTS ; SUSTAINABLE POWER-GENERATION ; PRIMITIVE-MODEL ELECTROLYTE ; MONTE-CARLO SIMULATIONS ; CAPACITIVE DEIONIZATION ; TRANSPORT PHENOMENA ; PORE-SIZE ; WATER ; DISTRIBUTIONS ; EFFICIENCY
Funding ProjectNational Natural Science Foundation of China[21878078] ; National Natural Science Foundation of China[U1707602] ; National Natural Science Foundation of China[91534123] ; National Natural Science Foundation of China[51621002] ; 111 Project of China[B08021] ; Fok Ying Tong Education Foundation[151069]
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China ; 111 Project of China ; Fok Ying Tong Education Foundation
WOS IDWOS:000462944900007
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/28274
Collection中国科学院过程工程研究所
Corresponding AuthorZhao, Shuangliang
Affiliation1.East China Univ Sci & Technol, State Key Lab Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China
2.East China Univ Sci & Technol, Sch Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China
3.Ecole Natl Super Ingn Arts Chim & Technol Toulous, F-31030 Toulouse, France
4.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
5.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Qing, Leying,Li, Yu,Tang, Weiqiang,et al. Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study[J]. LANGMUIR,2019,35(12):4254-4262.
APA Qing, Leying,Li, Yu,Tang, Weiqiang,Zhang, Duo,Han, Yongsheng,&Zhao, Shuangliang.(2019).Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study.LANGMUIR,35(12),4254-4262.
MLA Qing, Leying,et al."Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study".LANGMUIR 35.12(2019):4254-4262.
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