# Assessing Ni<sub>2</sub>(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries

https://mdr.nims.go.jp/datasets/bf577e11-3926-4819-9484-4db5214829fa

## File

- [lin-et-al-2024-assessing-ni2(dobpdc)-anchoring-for-mitigating-lithium-polysulfide-dissolution-in-lithium-sulfur.pdf](https://mdr.nims.go.jp/filesets/7b46404f-4e35-472c-b327-2fc199ce5a6a/download) ([Detail](https://mdr.nims.go.jp/filesets/7b46404f-4e35-472c-b327-2fc199ce5a6a.md))

## Id

bf577e11-3926-4819-9484-4db5214829fa

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-08T07:01:34.693325Z

## Updated at

2024-11-21T07:30:34.177253Z

## Published at

2024-11-21T07:30:34.274136Z

## Doi



## First published url

https://doi.org/10.1021/acs.jpcc.4c03165

## Date published

2024-10-03

## Recorded date published

2024-10-3

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Assessing Ni<sub>2</sub>(dobpdc) Anchoring for Mitigating Lithium Polysulfide
    Dissolution in Lithium–Sulfur Batteries
  title_type: original
  lang: en

## Description

- description: 'We have explored sulfur loading, the anchoring ability of lithium
    polysulfides (LiPSs), and the formation mechanism of a net-like Li2S structure
    in a Ni2(dobpdc) metal–organic framework (MOF) using density functional theory
    (DFT) calculations and molecular dynamics (MD) simulations. Further, the LiPS
    molecules adsorbed on the Ni2(dobpdc) MOF surface (in the presence of a solvent)
    have been considered. '
  description_type: abstract
  lang: und

## Creator

- name: Kuan-Yu Lin
  role: author
  orcid: https://orcid.org/0000-0002-2426-5543
- name: Mei-Ru Lai
  role: author
- name: Minoru Otani
  role: author
- name: Tsuyoshi Miyazaki
  role: author
  orcid: https://orcid.org/0000-0003-3534-4404
  organization: National Institute for Materials Science
- name: Jyh-Chiang Jiang
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Li-S battery
  schema: not_defined
- subject: DFT
  schema: not_defined
- subject: 3D-RISM
  schema: not_defined
- subject: MOF
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: The Journal of Physical Chemistry C
  issn: '19327447'
  volume: '128'
  issue: '39'
  start_page: 16334
  end_page: 16342

## Conference



## Related item



## Funding

- funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: 110-2113-M-011-002-MY3
  funder_name: National Science and Technology Council
- identifier: 110-2923-M-011-003-MY2
  funder_name: National Science and Technology Council
- identifier: 111-2926-I-011-501-G
  funder_name: National Science and Technology Council
- funder_name: Ministry of Education, Taiwan

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 7b46404f-4e35-472c-b327-2fc199ce5a6a
  filename: lin-et-al-2024-assessing-ni2(dobpdc)-anchoring-for-mitigating-lithium-polysulfide-dissolution-in-lithium-sulfur.pdf
  content_type: application/pdf
  size: 6133589
  md5: '095752e3975690a32a23d97b4b0cb3c1'

## Thumbnail

fileset_id: 7b46404f-4e35-472c-b327-2fc199ce5a6a
filename: lin-et-al-2024-assessing-ni2(dobpdc)-anchoring-for-mitigating-lithium-polysulfide-dissolution-in-lithium-sulfur.pdf