Computationally aided engineering of catalytic properties in MOFs
Venerdì 9 giugno 2023 - Ore 15:00 - Aula 32
Dott. Davide Tiana - University College Cork
Seminario
In the last decades MOFs have become an important area of research that goes beyond the simple gas-adsorption. Creating defects inside of the MOFs (eg doping of the metal node, missing linker, missing cluster) provides an extra degree of freedom that can be used for tuning the opto-electronic properties of MOFs aiming to use them in catalysis. In the 1st part of the talk I will show how computational chemistry can be used to study MOFs, explaining properties at atomistic level. In the 2nd part I will show how, by combining simulations and experiments, we have been able to create two new photo-catalysts: one able to reduce CO2 to CO, the other capable of producing hydrogen from water splitting without any sacrificial agent.
