Chemical Science and Technology
Josep Maria Poblet Rius & Coen de Graaf
Fei Wang obtained her Bachelor degree in Applied Chemistry and Master degree in Physical Chemistry from Yanbian University, one of the key universities of the P.R. of China. During the postgraduate program, she has been involved in theoretical design optoelectronic sensor by Gaussian 09 package with the thesis titled “Theoretical study on the optical response behavior to hydrogen chloride gas of a series of Schiff-base-based star-shaped structures” as the first author in Journal of Molecular Modeling. After the first section work, she noticed that the luminescence mechanism of the third generation luminescent materials-thermal delayed fluorescence (TADF) materials is not systematically analyzed. Therefore, the authors calculated the parameters closely related to the luminescent properties of TADF and analyzed the reasons for distinct luminescent efficiency of two similar structures to explore the key factors determining the performance of TADF.
Project: In Silico Design of Efficient Photocatalysts
Artificial photocatalysis is one of the most promising approaches to establish ubiquitous sources of renewable energy and efficient CO2 transformation. It can transform the way we harvest and store solar energy and has the potential to replace the unsustainable conventional fuels used today. Our research utilizes the predictive power of computational chemistry to guide experimental efforts. We combine standard calculations with cutting-edge virtual high-throughput techniques to screen the polyoxometalates for their ability to photocatalyze H2 production and CO2 reduction. The project heavily leans on DFT calculations but will be combined with important inputs from experiment based on the long standing collaborations with experimental groups in Tarragona (ICIQ), France and Israel.