Theoretical and experimental investigations of BiOCl for electrochemical adsorption of cesium ions
Theoretical and experimental investigations of BiOCl for electrochemical adsorption of cesium ions
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BiOCl电化学吸附铯离子的理论与实验研究
DOI：
10.1039/c9cp03684a
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发表时间：
2019
影响因子：
3.3
通讯作者：
Peng Changjun
中科院分区：
文献类型：
--
作者：
Zhang Huixin;Alameen Ayman;An Xiaowei;Shen Qianyao;Chang Lutong;Ding Shengqi;Du Xiao;Ma Xuli;Hao Xiaogang;Peng Changjun
BiOCl在电化学切换离子交换（ESIX）中对铯离子（Cs+）具有良好的电化学吸附性能。采用水热法制备了BiOCl纳米片，并将其用于Cs+的电化学吸附。实验结果表明，BiOCl对Cs+的电化学吸附选择性高于Li+和Na+。采用基于密度泛函理论（DFT）的量子化学计算方法，研究了Li+、Na+和Cs+在BiOCl晶体中的吸附和迁移机理.计算结果表明，BiOCl晶体对Cs+的优良电化学吸附性能是由于BiOCl晶体中Cs与Cl、Bi的相互作用所致。由于相互作用力的平衡，这使得它具有较高的吸附能和较低的离子迁移能垒。本文采用实验和理论计算相结合的方法，系统分析了三种离子在BiOCl中的吸附和迁移规律，对设计高效电活性材料电化学吸附Cs+具有重要的指导意义。
BiOCl was found to have excellent electrochemical adsorption properties for cesium ions (Cs+) in electrochemically switched ion exchange (ESIX). In this work, BiOCl nanosheets were synthesized by a hydrothermal method and used for electrochemical adsorption of Cs+. The experimental results showed that BiOCl exhibited higher electrochemical adsorption selectivity for Cs+ than Li+ and Na+. Quantum chemical calculations based on density functional theory (DFT) were first performed to compare the adsorption and migration mechanisms of three ions Li+, Na+, and Cs+ in BiOCl crystals. The calculation results revealed that the excellent electrochemical adsorption performance of BiOCl for Cs+ is due to the interaction of embedded Cs with Cl and Bi in BiOCl crystals. This makes it have a higher adsorption energy and a lower ion migration energy barrier due to the balance of interaction forces. In this work experimental and theoretical calculations were used to systematically analyze the adsorption and migration of three ions in BiOCl, which has important guiding significance for the design of highly-efficient electroactive materials for electrochemical adsorption of Cs+.