Title:	Small molecule activation by transition metals
DNr:	SNIC 2018/3-1
Project Type:	SNIC Medium Compute
Principal Investigator:	Mårten Ahlquist <mahlquist@theochem.kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2018-02-01 – 2019-02-01
Classification:	10407 10404 10402
Homepage:	https://www.kth.se/profile/ahlqui/
Keywords:

Abstract

Activation of small molecules such as methane, water and carbon dioxide is important for applications related to renewable energy. We use density functional theory to study transition metals that are capable of converting these small molecules to other forms in order to e.g. store solar energy in the form of a chemical bond.