About the research

The proposed project will contribute to the development of technology for sustainable production of fuel and feedstock chemicals using CO2 as the source of carbon. Catalysts will be developed for electrochemical reduction of CO2 to form hydrocarbons and alcohols (HCA) selectively. The catalysts will give one of the following: methane, methanol, ethylene or ethanol. Promising catalysts will be identified by computer calculations of the reaction paths using density functional and rate theories. An atomic scale model of the electrochemical solid-liquid interface will be used and the applied potential varied to evaluate proton-electron transfer energy barriers of all the elementary reaction steps on several metal and metal oxide electrode surfaces. From these calculations, simple descriptors will be identified that can be used to search over a much larger set of materials and predict whether a desired HCA forms, rather than competing products such as H2, CO or formate. These descriptors will be used to computationally search for metallic and transition metal oxide alloys, including nanoparticles, that can be used as active and selective catalysts. The work will be carried out in collaboration with experimental research groups in USA, Switzerland, Rumania and Norway where the more promising catalysts will be tested, providing feedback for the theoretical studies. The project connects with a H2020 project where software is being developed for theoretical catalyst design.

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