Computational engineering of metal organic frameworks for solar fuel production Davide Tiana 1 *, Marco Taddei 2 , Alexandra Fateeva 3 1 School of Chemistry, University College Cork, College Road, Cork, Ireland, *email: davide.tiana@ucc.ie 2 Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Giuseppe Moruzzi 13, 56124 Pisa, Italy, 3 Laboratoire des Multimatériaux et Interfaces, Université Lyon, Université Claude Bernard Lyon 1, France Computational Chemistry is a powerful tool that can be used to explain physical chemistry properties at atomic level. This is particularly interesting when dealing with Metal Organic Frameworks and with their special ability to be tuned on-demand for targeted properties. By predicting parameters such as band gap, light absorption and charge-carrier mobility, these calculations accelerate the discovery of MOFs with specific photo-active properties. In this poster, I’ll illustrate two case studies where computation were used to the creation of: A defective UiO-66 for CO 2 photoreduction. Guided by density-functional theory, we introduced inorganic cluster defects in UiO-66 to generate active sites that drive CO 2 reduction with efficiencies comparable to TiO 2 P25. A mixed-metal Ti/Zr MIL-173 for overall water splitting. First-principles screening identified optimal Ti/Zr ratios and coordination environments, leading to a MIL-173 derivative that splits water into H 2 and O 2 under simulated sunlight—without sacrificial agents or co-catalysts. References
1. J. Mater. Chem. A, 2022, 10 , 24938-24950 2. J. Mater. Chem. A, 2019, 7 , 23781-23786 3. Chem. Sci., 2020, 11 , 4164-4170 4. J. Am. Chem. Soc. 2013, 30 , 10942–10945
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