First-Principles Studies on the Structural and Electronic Properties of α-NaFePOF with Strong Antisite Disorder.

Polyanionic NaFePOF is one of the most important cathode materials for sodium-ion batteries. The orthorhombic β-NaFePOF material has been studied extensively and intensively since it was proposed. In this article, a novel monoclinic sodium phosphate fluoride α-NaFePOF is concerned.

Dissociation of (LiO) on graphene and boron-doped graphene: insights from first-principles calculations.

Reducing charge overpotential is of great significance to enhance the efficiency and cyclability of Li-O batteries. Here, a dramatically reduced charge overpotential via boron-doped graphene as a catalytic substrate is successfully predicted. By first-principles calculations, from the perspective of reaction thermodynamics and kinetics, the results show that the electrochemical oxidation of the LiO cation is easier than the chemical oxidation of the neutral LiO molecule, and the oxidation of (LiO) is facilitated by boron-doping in pristine graphene.

Structural and electronic properties of small lithium peroxide clusters in view of the charge process in Li-O batteries.

The Li-O2 battery is an ideal energy storage device due to its highest theoretical energy density; however, its high charge overpotential limits its practical application. Herein, through ab initio calculations, we systematically investigated the structural and electronic properties of small (Li2O2)nm+ (n = 1, m = 0, 1 and n = 2, m = 0, 1, and 2) clusters and calculated the reaction energies of various decomposition reactions. Results show that the (Li2O2)1 monomer has a low spin, whereas the (Li2O2)2 dimer has a high spin.