Batteries are the most widely used energy storage devices, and the lithiumion
battery is the most heavily commercialized and most widely used battery
type in the industry. However, the current rapid development of society
requires a major advancement in battery materials to achieve high capacity,
long life cycle, low cost, and reliable safety. Therefore, many new efficient
energy storage materials and battery systems are being developed and
explored, and their working mechanisms must be clearly understood before
industrial application. In recent years, density functional theory (DFT) has
been employed in the energy storage field and has made significant
contributions to the understanding of electrochemical reaction mechanisms
and to virtual screening of promising energy storage materials. In this review,
the applications of DFT to battery materials are summarized and exemplified
by some representative and up-to-date studies in the literature. The main
focuses in this review include the following: 1) structural stability estimation
by cohesive energy, formation energy, Gibbs free energy, and phonon
dispersion spectra calculations; 2) the Gibbs free energy calculations for
electrochemical reactions, corresponding open-circuit voltage, and theoretical
capacity predictions of batteries; 3) the analyses of molecule orbitals, band
structures, density of states (DOS), and charge distribution of battery
materials; 4) ion transport kinetics in battery. Batteries are the most widely used energy storage devices, and the lithiumion
battery is the most heavily commercialized and most widely used battery
type in the industry. However, the current rapid development of society
requires a major advancement in battery materials to achieve high capacity,
long life cycle, low cost, and reliable safety. Therefore, many new efficient
energy storage materials and battery systems are being developed and
explored, and their working mechanisms must be clearly understood before
industrial application. In recent years, density functional theory (DFT) has
been employed in the energy storage field and has made significant
contributions to the understanding of electrochemical reaction mechanisms
and to virtual screening of promising energy storage materials. In this review,
the applications of DFT to battery materials are summarized and exemplified
by some representative and up-to-date studies in the literature. The main
focuses in this review include the following: 1) structural stability estimation
by cohesive energy, formation energy, Gibbs free energy, and phonon
dispersion spectra calculations; 2) the Gibbs free energy calculations for
electrochemical reactions, corresponding open-circuit voltage, and theoretical
capacity predictions of batteries; 3) the analyses of molecule orbitals, band
structures, density of states (DOS), and charge distribution of battery
materials; 4) ion transport kinetics in battery.gh