Discharging of Ramsdellite MnO Cathode in a Lithium-Ion Battery.

We report an application of our unbiased Monte Carlo approach to investigate thermodynamic and electrochemical properties of lithiated manganese oxide in the ramsdellite phase (R-MnO) to uncover the mechanism of lithium intercalation and understand charging/discharging of R-MnO as a cathode material in lithium-ion batteries. The lithium intercalation reaction was computationally explored by modeling thermodynamically significant distributions of lithium and reduced manganese in the R-MnO framework for a realistic range of lithium molar fractions 0 < < 1 in Li MnO. We employed interatomic potentials and analyzed the thermodynamics of the resultant grand canonical ensemble.

Disordered Rock-Salt Type LiTiS as Novel Cathode for LIBs: A Computational Point of View.

The development of high-energy cathode materials for lithium-ion batteries with low content of critical raw materials, such as cobalt and nickel, plays a key role in the progress of lithium-ion batteries technology. In recent works, a novel and promising family of lithium-rich sulfides has received attention. Among the possible structures and arrangement, cubic disordered LiTiS has shown interesting properties, also for the formulation of new cell for all-solid-state batteries.

Combined experimental and theoretical investigation of the hemi-squaraine/TiO2 interface for dye sensitized solar cells.

A simple hemi-squaraine dye (CT1) has been studied as a TiO2 sensitizer for application in dye sensitized solar cells (DSCs) by means of a combined experimental and theoretical investigation. This molecule is a prototype dye presenting an innovative anchoring group: the squaric acid moiety. Ab initio calculations based on Density Functional Theory (DFT) predict that this acid spontaneously deprotonates at the anatase (101) surface forming chemical bonds that are stronger than the ones formed by other linkers (e.