Title:	Exploring the properties of 2D materials in energy storage and nanoscale device application
DNr:	SNIC 2020/13-4
Project Type:	SNIC Small Compute
Principal Investigator:	Vivekanand Shukla <vivekanand.shukla@iitrpr.ac.in>
Affiliation:	Chalmers tekniska högskola
Duration:	2020-01-14 – 2021-02-01
Classification:	10304
Keywords:

Abstract

The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Novel applications in electronics and energy storage harness the unique electronic, optical, and mechanical properties of 2D materials for the design of crucial components. Their large surface area and the number of reactive sites make them perfect for a broad range of applications such as hydrogen storage, sensing, ion-batteries, photocatalysis and thermoelectric. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. We will use state of the art first principles methods implemented in Quantum espresso and VASP code to evaluate 2D Mxene for Li-S batteries and Janus Monolayer for thermoelectric effects. We have already reported Nitride Mxene for Li-ion batteries which got published in the high-rank journal. Now we will investigate it for Li-S batteries. Where we will also work free energy pathways for kinetics of these molecules on the surfaces. vdW-DF-cx functionals have been developed in our group and we will be benchmarking these functional especially in battery anode applications using previously described code. Eventually, we can evaluate structural properties, specific capacity, ion intercalation kinetics and open-circuit voltage of Mxene at the atomic level. Our simulation study underpins understanding while improving the properties of the materials to increase their efficiency in battery operation.