Abstract
We discuss the characteristic factors that determine the electrochemical potentials in a metal-organic framework used as cathode for Li-ion batteries via density functional theory-based simulations. Our focus is on MIL-101(Fe) cathode material. Our study gives insight into the role of local atomic environment and structural deformations in generating electrochemical potential.
Highlights
Metal-organic frameworks (MOFs), first synthesized in 1999 [1], are composed of metal-based nodes with organic linkers
MOFs have been used as battery materials, for Li-ion batteries [7], as they can reduce the cost for grid-scale battery production [8,9]
We examined several spin states using the robust B3LYP functional
Summary
Metal-organic frameworks (MOFs), first synthesized in 1999 [1], are composed of metal-based nodes with organic linkers. They provide porous crystalline structures available in many compositions and geometries. These unique structural properties make MOFs suitable for hydrogen storage, catalytic reactions, gas separation, clean air, and other applications [2,3]. MOFs are promising for manipulating positronium atoms [4,5], and are of interest in connection with superconductivity and topological properties [6]. MOFs are attractive because they can be synthesized at lower temperatures from relatively inexpensive precursors [10]
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