Tailoring the morphology of LiCoO2: A first principles study

Kramer, Denis and Ceder, Gerbrand (2009) Tailoring the morphology of LiCoO2: A first principles study. Chemistry of Materials, 21, (16), 3799-3809. (doi:10.1021/cm9008943).


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Surface energies of several low-index surfaces of layered LiCoO2 are investigated as a function of the external lithium and oxygen chemical potentials by means of First Principles calculations in the generalized gradient approximation (GGA) to density functional theory (DFT), treating on-site electron correlation within the DFT+U framework. We find the set of surfaces contained in the equilibrium shape to be depending on environment. The(0001)and (10 (1) over bar4) surfaces are present for all reasonable values of the Li and O chemical potentials. The (01 (1) over bar2) surface, however, is stable only under oxidizing conditions. The equilibrium shape is sensitive to the equilibration environment because the thermodynamically favorable surface terminations and surface energies of the polar (0001) and (01 (1) over bar2) surfaces are a function of environment. This provides a lever to tailor the crystal shape according to application requirements (e.g., as active material in lithium-ion batteries).

Item Type: Article
Digital Object Identifier (DOI): doi:10.1021/cm9008943
ISSNs: 0897-4756 (print)
1520-5002 (electronic)
Subjects: Q Science > QD Chemistry
T Technology > TK Electrical engineering. Electronics Nuclear engineering
T Technology > TP Chemical technology
Divisions : University Structure - Pre August 2011 > School of Engineering Sciences > Engineering Materials & Surface Engineering
ePrint ID: 189745
Accepted Date and Publication Date:
Date Deposited: 06 Jun 2011 13:57
Last Modified: 31 Mar 2016 13:40
URI: http://eprints.soton.ac.uk/id/eprint/189745

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