EAPSI: Computational Screening of Metal Alloys for the Electrochemical Reduction of CO2 to Fuels

Huang Yufeng, Pasadena CA

Investigators

Abstract

Discovering an efficient and selective catalyst for CO2 reduction to fuels is an important step towards sustainable energy production, for the benefits of reinforcing national energy independence and allowing the integration of renewable energy sources to current energy infrastructures. In this study rigorous quantum mechanical calculations will be employed to screen for CO2 reduction catalysts in metal alloys. The research will be conducted in collaboration with Dr. Haibin Su, a noted expert on modeling chemical reactions in nanoparticle systems, at Nanyang Technological University in Singapore. Currently, copper is the only known electrocatalyst that reduce CO2 beyond 2-electron reduction. However, neither efficiency nor selectivity are sufficient for industrial scale application. In this study, CO2 reduction materials will be screened under specific pH and applied potentials. Formate forming metals will be chosen as the host substrate and one of the surface metal atom will be replaced by a different metal atom to form single-atom alloys (SAA) for targeted reactions. For the purpose of high efficiency, moderately applied potentials are required. At such a potential range, formate forming metals will not produce undesired by-products like hydrogen gas and CO, thus providing adsorbed hydrogen atoms to activate CO2. By using different transition metals at the single metal atom site, the activity as well as the selectivity towards CO2 reduction can be optimized. To determine the stability of the metal alloy, metal-metal interactions will be evaluated in collaboration with Dr. Su. This award, under the East Asia and Pacific Summer Institutes program, supports summer research by a U.S. graduate student is jointly funded by NSF and the National Research Foundation of Singapore.