SNIC
SUPR
SNIC SUPR
Electronic Structure Calculations for Energy Materials
Dnr:

SNIC 2017/1-632

Type:

SNAC Medium

Principal Investigator:

Anders Hellman

Affiliation:

Chalmers tekniska högskola

Start Date:

2018-01-03

End Date:

2019-01-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10407: Theoretical Chemistry

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.