Title:	Nitrogen fixation
DNr:	SNIC 2019/7-12
Project Type:	SNIC Small Compute
Principal Investigator:	Yaxiao Guo <yagu@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2019-02-27 – 2021-03-01
Classification:	10407
Keywords:

Abstract

NH3 is a crucial material for the production of fertilizers. Nitrogen fixation is a important strategy for yielding NH3. So the rational design of catalysts for nitrogen fixation by DFT calculation can guide the development of highly efficient catalysts and study the mechanism for nitrogen fixation.