Electronic Structure Calculations for Energy Materials

Dnr:

SNIC 2016/1-559

Type:

SNAC Medium

Principal Investigator:

Anders Hellman

Affiliation:

Chalmers tekniska högskola

Start Date:

2017-01-01

End Date:

2018-01-01

Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

10403: Materialkemi

Tertiary Classification:

10407: Teoretisk kemi

Webpage:

Allocation

Abstract

By use of electronic structure calculations we aim to provide an atomistic understanding of the microscopic processes that come into play in materials for energy applications. The various processes that are envisioned range from surface catalyzed reactions to photon-to-chemical energy transformation reactions. Density functional theory is able to, in most cases, predict how different materials, surfaces and molecules will preform when affected by the circumstances that apply for a specific process. This might for instance be the activity of a catalyst material.