Please use this identifier to cite or link to this item: https://doi.org/10.1002/aenm.201800379
Title: On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
Authors: Hannah, Daniel C
Gautam, Gopalakrishnan Sai
PIEREMANUELE CANEPA 
Ceder, Gerbrand
Keywords: Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Energy & Fuels
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
Chemistry
Materials Science
Physics
batteries
cathodes
conversion reactions
density functional theory
thermodynamics
RECHARGEABLE MAGNESIUM BATTERY
AB-INITIO
ELECTROCHEMICAL INTERCALATION
ION INTERCALATION
MG INTERCALATION
PHASE-DIAGRAM
CRYSTAL WATER
LITHIUM
ELECTRODES
SODIUM
Issue Date: 16-Jul-2018
Publisher: WILEY-V C H VERLAG GMBH
Citation: Hannah, Daniel C, Gautam, Gopalakrishnan Sai, PIEREMANUELE CANEPA, Ceder, Gerbrand (2018-07-16). On the Balance of Intercalation and Conversion Reactions in Battery Cathodes. ADVANCED ENERGY MATERIALS 8 (20). ScholarBank@NUS Repository. https://doi.org/10.1002/aenm.201800379
Abstract: A thermodynamic analysis of the driving forces is presented for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, the importance of polymorph selection as well as chemical composition on the ability of a host cathode to support intercalation reactions is analyzed. It is found that the accessibility of high energy charged polymorphs in oxides generally leads to larger intercalation voltages favoring intercalation reactions, whereas sulfides and selenides tend to favor conversion reactions. Furthermore, it is observed that Cr-containing cathodes favor intercalation more strongly than those with other transition metals. Finally, it is concluded that two-electron reduction of transition metals (as is possible with the intercalation of a 2 + ion) will favor conversion reactions in the compositions studied.
Source Title: ADVANCED ENERGY MATERIALS
URI: https://scholarbank.nus.edu.sg/handle/10635/209479
ISSN: 1614-6832
1614-6840
DOI: 10.1002/aenm.201800379
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