Title:	Atomistic Design of Catalytic Materials
DNr:	SNIC 2014/11-18
Project Type:	SNIC Large Compute
Principal Investigator:	Henrik Grönbeck <ghj@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2015-01-01 – 2016-01-01
Classification:	10403 10304 10402
Homepage:	http://www.kck.chalmers.se/~ghj/
Keywords:

Abstract

Recent advances in the understanding of nano-catalysis and oxide surfaces open novel routes for catalyst development, namely designed active sites on functionalized oxide supports. The catalysts functionality is tuned not only by material composition but also by particle size and shape (which could be varied by the interaction with the support) as well as the dimension and shape of the oxide. This is parameters that augment the conventional catalyst design possibilities via alloy formulations and additives. In the proposed project, we will study fundamental processes in heterogeneous catalysis and explore different design possibilities by the use of electronic structure calculations. The ultimate goal is to propose catalysts with enhanced performance within environmental catalysis. In addition to the technological challenges, the project is a scientific challenge as oxides and metals simultaneously have to be described with high accuracy. Because of the spurious electron delocalization in standard density functional theory calculations, we will apply both DFT+U techniques and methods with exact exchange.