About the research

Computer simulations will be used to study the mechanism and rate of CO2 reactions in an electrochemical cell. The goal is to help develop novel processes that reduce the CO2 concentration in the atmosphere and at the same time produce valuable products such as fuels or plastics. The focus will be on identifying trends in catalytic activity for CO2 reduction when the electrode material or nano-structure is varied. Methodology recently developed by the applicant and co-workers during the last few years in the context of hydrogen and ammonia production will in the proposed project be applied to CO2 reactions for the first time and also improved further.

The improvements include:

1.  A new method for varying the electric field in the simulation cell, making it possible to tune the electrical bias continuously and reduce the required size of the simulated system.
2.  In order to better describe the aqueous electrolyte, a bridging method will be developed where DFT calculations of the electrode and adsorbed species will be coupled with calculations of the water phase using a recently developed potential energy function for water.
3.  In previous calculations of proton transfer, we have made the approximation that the atomic nuclei behave classically, but in the proposed project, the nuclei will also be treated quantum mechanically to test whether tunnelling is important in these processes.

The project involves collaboration with scientists at the Icelandic Center for Computational Science as well as scientists at the Technical University of Denmark.

See further details