Influence of Ca substitution by Mg on the Ca&lt;sub&gt;3&lt;/sub&gt;Co&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;9&lt;/sub&gt; performances

Constantinescu, G.; Rasekh, Sh.; Torres, Miguel; Chocarro, Cristina; Díez, J. C.; Madre, M. A.; Sotelo, A.

doi:10.3989/cyv.62014

Cited by 6 publications

(1 citation statement)

References 32 publications

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“…The large radii and multiple charges seriously hinder the Ca ion migration in these hosts, which limit the application to some extent. Note that the Al, Ca, and Mg ions in these materials could be substituted by each other through ion exchange or electrochemical processes. − Because most of our obtained cathode materials are for CIBs, the hosts for Ca ions might also be applied to AIBs and MIBs. Especially, because Ca and Mg ions share the same valence and coordination number, the Mg substitution at Ca sites would cause a less structural variation.…”

Section: Resultsmentioning

confidence: 99%

Computational Screening of Layered Materials for Multivalent Ion Batteries

Zhang

Zhao

et al. 2019

ACS Omega

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Batteries based on multivalent ion (such as Al 3+ , Ca 2+ , and Mg 2+ ) intercalation materials have attracted extensive research interest due to their impressive capacity improvement and cost reduction compared with Li-ion batteries. However, the materials for state-of-the-art multivalent ion batteries still suffer from drawbacks such as sluggish ion mobility, poor rate performance, and low cyclic stability, bringing challenges for the design and investigation of new materials. Layered cathode materials are widely applied in current commercial batteries due to their outstanding ionic conductivity and structural stability, which may also hold the key for the cathodes of multivalent batteries. Therefore, combining database screening and density functional theory computations, we evaluated the layered compounds in Materials Project database by theoretical capacity, thermodynamic stability, experimental availability, voltage, volume variation, electronic conductivity, and ionic migration barrier and achieved over 20 kinds of layered cathode materials for multivalent batteries. Through Mg ion substitution for Ca sites, we further achieved several kinds of cathode materials for Mg-ion batteries with ideal stability, voltage, and ion diffusion barriers. We hope the methodology and screened materials could promote the development of multivalent ion batteries.

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