期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 144, 期 30, 页码 13446-13450出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.2c0371013446
关键词
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资金
- Battery Materials Research (BMR) program under the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy [DEAC02-05CH11231]
- DOE Office of Science User Facility [DE-AC02-4105CH11231]
- King Abdulaziz City for Science and Technology (KACST) , Riyadh, Saudi Arabia
This study reports the theoretical and experimental investigation of two polyoxometalate-based metal-organic frameworks (MOFs) as quasi-solid-state electrolytes. The primary ionic conduction mechanism was identified and detailed solvation structures were obtained. Additionally, a noninterpenetrating MOF material with better performance was proposed.
We report the theoretical and experimental investigation of two polyoxometalate-based metal-organic frameworks (MOFs), [(MnMo6)(2)(TFPM)](imine) and [(AlMo6)(2)(TFPM)](imine), as quasi-solid-state electrolytes. Classical molecular dynamics coupled with quantum chemistry and grand canonical Monte Carlo are utilized to model the corresponding diffusion and ionic conduction in the two materials. Using different approximate levels of ion diffusion behavior, the primary ionic conduction mechanism was identified as solvent-assisted hopping (> 77%). Detailed static and dynamic solvation structures were obtained to interpret Li+ motion with high spatial and temporal resolution. A rationally designed noninterpenetrating MOF-688(one-fold) material is proposed to achieve 6-8 times better performance (1.6-1.7 mS cm(-1)) than the current state-of-the-art (0.19-0.35 mS cm(-1)).
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