Yuting Li

As a PhD student from Khalifa University, I use multiscale computational modeling techniques (DFT, MD and ML) as an enabling tool for searching novel materials for clean energy applications, with focus on photocatalytic H2 production and photocatalytic CO2 conversion. So far, we have developed robust and accurate DFT models for studying the adsorption and dissociation of H2S/H2O/CO2 molecules on the selected photocatalyst surfaces, screened out commercially and industrially relevant photocatalysts.