文献类型：期刊文献

英文题名：Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study

作者：Qing, Leying[1,2];Li, Yu[1,2];Tang, Weiqiang[1,2];Zhang, Duo[3];Han, Yongsheng[4,5];Zhao, Shuangliang[1,2]

机构：[1]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

年份：2019

卷号：35

期号：12

起止页码：4254

外文期刊名：LANGMUIR

收录：;EI(收录号：20191206673283);WOS:【SCI-EXPANDED(收录号:WOS:000462944900007)】；

基金：This work is supported by National Natural Science Foundation of China (nos. 21878078, U1707602, and 91534123), the National Natural Science Foundation of China for Innovative Research Groups (no. 51621002), and the 111 Project of China (no. B08021). S.Z. acknowledges the support of Fok Ying Tong Education Foundation (151069).

语种：英文

外文关键词：Microporous materials - Microporosity - Pore size - Adsorption - Nanopores - Density functional theory - Electric potential - Poisson equation

摘要：The 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.