Now showing items 1-4 of 4

• #### Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials ﻿

(2017-01-01)
Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ...
• #### Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$ ﻿

(2017-03-07)
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ...
• #### Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field ﻿

(2018-04-02)
Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion ...
• #### Theoretical Study of the Dissociative Adsorption of Methane on Ir(111): The Role of Steps and Surface Distortions at High Temperatures ﻿

(2016-01-01)
In this work we revisit the dissociative adsorption of methane on Ir(111) through density functional theory calculations. We focus on the role of surface defects entailing undercoordinated Ir atoms (e.g., steps), and ...