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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.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: Li-S battery, DFT, 3D-RISM, MOF

Date published: 2024-10-03

Publisher: American Chemical Society (ACS)

Journal:

• The Journal of Physical Chemistry C (ISSN: 19327447) vol. 128 issue. 39 p. 16334-16342

Funding:

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

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1021/acs.jpcc.4c03165

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Updated at: 2024-11-21 16:30:34 +0900

Published on MDR: 2024-11-21 16:30:34 +0900