Please use this identifier to cite or link to this item: https://doi.org/10.3390/en10122061
Title: Insertion of mono- vs. Bi- vs. trivalent atoms in prospective active electrode materials for electrochemical batteries: An ab initio perspective
Authors: Kulish, V.V 
Koch, D
Manzhos, S 
Keywords: Anodes
Calculations
Cathodes
Computation theory
Diffusion
Dispersions
Electrochemical electrodes
Energy storage
Intercalation
Metal ions
Sodium-ion batteries
Sulfur
Tin oxides
Titanium dioxide
Transition metals
Ab initio modeling
Active electrode materials
Computational parameters
Electrochemical activities
Electrochemical batteries
Ion batteries
Magnesium ions
Potassium ions
Lithium-ion batteries
Issue Date: 2017
Publisher: MDPI AG
Citation: Kulish, V.V, Koch, D, Manzhos, S (2017). Insertion of mono- vs. Bi- vs. trivalent atoms in prospective active electrode materials for electrochemical batteries: An ab initio perspective. Energies 10 (12) : 2061. ScholarBank@NUS Repository. https://doi.org/10.3390/en10122061
Abstract: Rational design of active electrode materials is important for the development of advanced lithium and post-lithium batteries. Ab initio modeling can provide mechanistic understanding of the performance of prospective materials and guide design. We review our recent comparative ab initio studies of lithium, sodium, potassium, magnesium, and aluminum interactions with different phases of several actively experimentally studied electrode materials, including monoelemental materials carbon, silicon, tin, and germanium, oxides TiO2 and VxOy as well as sulphur-based spinels MS2 (M = transition metal). These studies are unique in that they provided reliable comparisons, i.e., at the same level of theory and using the same computational parameters, among different materials and among Li, Na, K, Mg, and Al. Specifically, insertion energetics (related to the electrode voltage) and diffusion barriers (related to rate capability), as well as phononic effects, are compared. These studies facilitate identification of phases most suitable as anode or cathode for different types of batteries. We highlight the possibility of increasing the voltage, or enabling electrochemical activity, by amorphization and p-doping, of rational choice of phases of oxides to maximize the insertion potential of Li, Na, K, Mg, Al, as well as of rational choice of the optimum sulfur-based spinel for Mg and Al insertion, based on ab initio calculations. Some methodological issues are also addressed, including construction of effective localized basis sets, applications of Hubbard correction, generation of amorphous structures, and the use of a posteriori dispersion corrections. © 2017 by the authors.
Source Title: Energies
URI: https://scholarbank.nus.edu.sg/handle/10635/174369
ISSN: 1996-1073
DOI: 10.3390/en10122061
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