Siqi Shi

TL;DR: In this article, the electronic structure of Cr-doped spinels was investigated from first principles and the average intercalation voltages of this doped system were calculated by combining first-principles methods with basic thermodynamics.

TL;DR: In this article, the structural and dynamic properties of spinel LiMn2O4 were investigated firstly from ab initio molecular-dynamics (MD) calculations, which included all the interactions among the ions so that more reliable results were obtained comparing with the conventional classical MD simulations.

TL;DR: The ground-state antiferromagnetic spin arrangement consistent with a superexchange mechanism through oxygen orbits is found to be preferred by as discussed by the authors, showing an order between corner sharing octahedra along the [010] direction.

TL;DR: In this article, a water in salt/ionic liquid (WiSIL) electrolyte with extremely low water content was developed, which can operate at a low potential (−1.6 ǫ versus Ag/AgCl) and contribute its full capacity.

TL;DR: In this article, the structural and electronic properties of monolayer porous graphene (C), BN, and BC2N sheets with one-hydrogen passivation were investigated. But the porous BN sheet has a larger band gap than the porous C one, whereas the porous BC 2N sheets have variable band gaps depending on the atomic arrangements of B, C and N atoms.