# Selective Electrochemical Capture of Monovalent Cations Using Crown Ether-Functionalized COFs

https://mdr.nims.go.jp/datasets/60fd29c4-88f7-4dc9-a874-33381473bb71

## File

- [JACS_Draft_2025.pdf](https://mdr.nims.go.jp/filesets/a4fe8945-d1b7-4c34-acb3-ba1d8c051d5c/download) ([Detail](https://mdr.nims.go.jp/filesets/a4fe8945-d1b7-4c34-acb3-ba1d8c051d5c.md))

## Id

60fd29c4-88f7-4dc9-a874-33381473bb71

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-10-29T01:50:51.097292Z

## Updated at

2026-02-16T09:31:21.128333Z

## Published at

2026-04-03T23:24:44.916059Z

## Doi

https://doi.org/10.48505/nims.5847

## First published url

https://doi.org/10.1021/jacs.4c16346

## Date published

2025-04-16

## Recorded date published

2025-4-16

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Selective Electrochemical Capture of Monovalent Cations Using Crown Ether-Functionalized
    COFs
  title_type: original
  lang: en

## Description

- description: Electrochemical adsorption offers a promising approach for the separation
    of monovalent cations, which is an important but challenging subject in separation
    science. However, progress in this area has been hampered by the lack of suitable
    materials with effective ion selectivity. In this work, we present the synthesis
    of covalent organic frameworks (COFs) functionalized with a series of crown ethers
    (NCx-TAB-COFs, x donate 12, 15, 18, indicating the size of crown ether) for the
    efficient and highly selective electrochemical capture of monovalent cations.
    In our design, crown ether moieties act as confinement sites, imparting high selectivity
    for different monovalent cations depending on the cavity dimensions of the crown
    ether present. COFs electrodes prepared using the novel crown-COFs exhibit superior
    performance for the selective sequestration of monovalent (alkali metal) cations.
    Notably, 18-crown-6 ether-substituted COF (NC18-TAB-COF) shows a remarkable selectivity
    (14.26) for K+ over Na+ and a substantial Rb+/Na+ selectivity of 22.4. Furthermore,
    NCx-TAB-COFs maintain their remarkable selectivity and capacity under mixed-cation
    conditions. Density functional theory calculations and molecular dynamics simulations
    suggest that the unexpectedly high selectivity for larger cations is likely due
    to diverse binding modes in conjunction with the porous structure of the COFs.
    Given their lower dehydration-free energies and smaller hydrodynamic radii, K+,
    Rb+, and Cs+ more readily permeate the confined channels of COFs. In contrast,
    Na+ and Li+, with higher dehydration-free energies and hydrodynamic radii, diffuse
    into the NCx-TAB-COFs structure at a much slower rate and are bound predominantly
    to the surfaces of the COFs.
  description_type: abstract
  lang: und

## Creator

- name: Dong Jiang
  role: author
- name: Jonathan P. Hill
  role: author
  orcid: https://orcid.org/0000-0002-4229-5842
  organization: National Institute for Materials Science
- name: Joel Henzie
  role: author
  orcid: https://orcid.org/0000-0002-9190-2645
  organization: National Institute for Materials Science
- name: Ho Ngoc Nam
  role: author
- name: Quan Manh Phung
  role: author
- name: Liyang Zhu
  role: author
- name: Jie Wang
  role: author
- name: Wei Xia
  role: author
- name: Yingji Zhao
  role: author
- name: Yunqing Kang
  role: author
- name: Toru Asahi
  role: author
- name: Ran Bu
  role: author
- name: Xingtao Xu
  role: author
  orcid: https://orcid.org/0000-0002-2286-4307
  organization: National Institute for Materials Science
- name: Yusuke Yamauchi
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Crown ether
  schema: not_defined
- subject: Capacitive deionization
  schema: not_defined
- subject: Covalent organic framework
  schema: not_defined

## Rights

- description: This document is the Accepted Manuscript version of a Published Work
    that appeared in final form in Journal of the American Chemical Society, copyright
    © 2025 American Chemical Society after peer review and technical editing by the
    publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.4c16346.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-04-04
end_date: 2026-04-05

## Journal

- title: Journal of the American Chemical Society
  issn: '00027863'
  volume: '147'
  issue: '15'
  start_page: 12460
  end_page: 12468

## Conference



## Related item



## Funding

- funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMJER2003
  funder_name: Exploratory Research for Advanced Technology

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