A three-dimensional (3D) metal-organic framework containing Li-oxygen clusters, namely {[Li2(IPA)]·DMF}n (1) (H2IPA = isophthalic acid), has been constructed under solvothermal conditions. The Li-based MOF can be applied to lithium energy...
Cathode coatings have received extensive attention due
to their
ability to delay electrochemical performance degradation in lithium-ion
batteries. However, the development of cathode coatings possessing
high ionic conductivity and good interfacial stability with cathode
materials has proven to be a challenge. Here, we performed first-principles
computational studies on the phase stability, thermodynamic stability,
and ionic transport properties of LiMXO4F (M–X =
Al–P and Mg–S) used as cathode coatings. We find that
the candidate coatings are thermodynamically metastable and can be
synthesized experimentally. The coating materials possess high oxidative
stability, with the materials predicted to decompose above 4.2 V,
suggesting that they have good electrochemical stability under a high-voltage
cathode. In addition, the candidate coatings exhibit significant chemical
stability when in contact with oxide cathodes. Finally, we have studied
the Li-ion transport paths and migration barriers of LiMXO4F (M–X = Al–P and Mg–S) and calculated the low
migration barriers to be 0.19 and 0.09 eV, respectively. Our findings
indicate that LiMXO4F (M–X = Al–P and Mg–S)
are promising cathode coatings, among which LiAlPO4F has
been experimentally confirmed. The theoretical cathode coating computational
methods presented here can be extended to the solid-state battery
system.
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