SNIC
SUPR
SNIC SUPR
Small molecule activation by transition metals
Dnr:

SNIC 2018/3-1

Type:

SNAC Medium

Principal Investigator:

Mårten Ahlquist

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2018-02-01

End Date:

2019-02-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10404: Inorganic Chemistry

Tertiary Classification:

10402: Physical Chemistry

Allocation

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.