Synchrotron Radiation Characterization and Theoretical Modeling on Advanced Energy Materials

From 13.01.2021 till 31.12.2022
Grant holder: Mikhail Soldatov
Members: Ivan Gorban, Ilia Pankin, Oleg Usoltsev

Photoelectrochemical reduction of CO2 (CO2RR), as an artificial photosynthesis technique, is the prime focus of research for the scientific community in recent years. However, it faces the challenges of the low carrier separation efficiency, the high overpotential, the low selectivity for desired products, and the sluggish multi-electron transfer kinetics. The project aims to provide in-depth insights and theoretical basis for the design of efficient and stable CO2 reduction photoelectrocatalysts through combining the advanced synchrotron radiation spectroscopy technology (such as, in situ X-ray absorption fine structure (XAFS) spectroscopy and operando synchrotron radiation infrared (SRIR) spectroscopy) with supercomputer theoretical modeling. On the basis of the spectroscopic information of the catalysts or reactive species monitored in the catalytic process in real time, we will detect the evolution of the surface electronic structure and atomic structure (coordination number, bond length and disorder degree) of the photoelectrode, and the adsorption, formation and desorption of molecules on the photoelectrode surface in the catalytic process to understand the mechanism of CO2RR. Combining with artificial intelligence (AI) assisted first-principles calculations, we will construct the structural model of the central atomic active site of the photoelectrocatalysts and the reaction pathway for the CO2 reduction. Furthermore, we will elaborate on how operando SRIR methodology can help clarify the difficult issues faced by existing catalyst systems, and what successful strategies this method can provide for the development of highly active photoelectrocatalysts.