(684d) Towards Swift Predictions of Metal Ad-Atom Diffusion Barriers and Surface Energies for Enhanced Understanding of Sintering and Catalysts Durability
AIChE Annual Meeting
Friday, November 18, 2022 - 8:54am to 9:12am
Since the activation of reactants in heterogenous catalysis occur through interactions with surface active sites, surface properties, specifically surface energies and the distribution of site morphologies are vital for optimization of catalytic activity and selectivity. Therefore, using mentioned coordination schemes, we also evaluate surface energies and predict relative stabilities of various catalytic surfaces with periodic slabs as well as various metal nanoparticle (MNP) shapes. Finally, extension of surface energy and activation barrier calculations to multimetallic surfaces (alloys) are discussed. This leads to effective screening of thermodynamic stabilities of alloy MNPs, by integrating coordination schemes with structural and site information. The resulting models can then be applied to calculate the energetics of any nanoparticle morphology and chemical composition, thus significantly accelerating design of durable nanoalloys.