| AVS 59th Annual International Symposium and Exhibition | |
| Oxide Heterostructures-Interface Form & Function Focus Topic | Tuesday Sessions |
| Session OX-TuP |
| Session: | Oxide Interfaces and Heterostructures Poster Session |
| Presenter: | Y.-T. Cheng, University of Florida |
| Authors: | Y.-T. Cheng, University of Florida T. Liang, University of Florida X.W. Nie, The Ohio State University S.R. Phillpot, University of Florida A. Asthagiri, The Ohio State University S.B. Sinnott, University of Florida |
| Correspondent: | Click to Email |
Heterogeneous systems of Cu clusters on ZnO surfaces are used as catalysts and it is a challenge to maintain the stability and activity of the catalyst under reaction conditions. Processes such as sintering, alloying, and encapsulation may play an important role in the activity of the catalyst but are difficult to model directly with electronic structure calculations. In this work, we will report on the development and use of charge-optimized many-body (COMB) potentials to model the Cu/ZnO system. In particular, the diffusion of Cu atoms and the ripening of Cu clusters on Cu and ZnO surfaces are modeled using kinetic Monte Carlo simulations, which is used in conjugation with the dimer method to find possible transition paths for Cu migration. Simulations allow for a comparison of transport mechanisms on the two different surfaces (Cu and ZnO) and the predictions are compared to the results of density functional theory calculations and published experimental data. This work was supported as part of the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award number DE-SC0001058.