Field of Science:
Chemical sciences
Call 1
Host Instituion:
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Supervisor:
Mihály Kállay
Éva Zsuzsanna Mihálka
Development of a broadly predictive quantum model applicable to practical transition-metal catalysis: understanding CO2 reduction
Short Description of the Research Project:
Catalysis is vital to solving global problems such as sustainable production or pollution.
We will develop a breakthrough computational method that enables reliable predictions for transition-metal (TM) chemistry, providing aid to earth-abundant TM based catalyst optimization. Using this model, we will investigate a Ni-catalyzed CO2 reduction reaction.
Combined with existing experimental data, this will form the basis of future catalyst design, in the long term leading to a greener carbon industry.
