UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

Tang, Anwen; He, Xiaojie; Yin, Huimin; Li, Yi; Zhang, Yongfan; Huang, Shuping; Truhlar, Donald G.

doi:10.1021/acs.jpcc.1c01657

UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

Journal Article · Fri Apr 30 00:00:00 EDT 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c01657· OSTI ID:2311164

Tang, Anwen ^[1]; He, Xiaojie ^[2]; Yin, Huimin ^[2]; ^[2]; ^[2]; ^[3]; ^[4]

Fuzhou Univ. (China); University of Minnesota
Fuzhou Univ. (China)
Fuzhou Univ. (China); Fujian Provincial Key Laboratory of Electrochemical Energy Storage Materials (China)
Univ. of Minnesota, Minneapolis, MN (United States)

The natural abundance of potassium in the earth’s crust is 1000 times higher than that of lithium, so energy technologies built on potassium are more sustainable. Potassium-ion batteries have attracted considerable attention because of their relatively low cost and high operating potential, but questions remain about the best anode material for such batteries. Here, in this paper, we report first-principles computations based on density functional theory to investigate the performance of the UiO-66 metal–organic framework as an anode material for potassium-ion batteries; the goal is to provide a fundamental understanding of metal–organic framework (MOF)-based electrodes to guide the design and development of high-performance potassium-ion batteries. Our study includes the stability and electronic properties of potassiated structures and the mechanisms of potassium intercalation and diffusion in the framework. The results indicate that UiO-66 has a maximum specific capacity of 644 mAh/g as the anode of a potassium-ion battery. During potassiation, we observe charge transfer from potassium to carbon or oxygen of UiO-66 near the intercalated K. During K diffusion, the K migrates along the UiO-66 framework with a maximal migration energy barrier of 0.377 eV in the optimal pathway, which is much lower than the barriers for Li and Na diffusion in UiO-66. The diffusion coefficient of K in the anode is several orders of magnitude larger than those of Li and Na. This favors potassium ions over lithium ions or sodium ions when UiO-66 is the anode.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0008688

OSTI ID:: 2311164

Alternate ID(s):: OSTI ID: 1851133

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 18 Vol. 125; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

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