Atomically dispersed catalysts (ADCs) have become popular in heterogeneous catalysis due their distinct characteristics and high efficiency because of complete dispersion of metal atoms that are accessible to reactants unlike the center atoms in metal clusters. Understanding the physical properties of a surface is a difficult task due to the possible dependence of the sites on temperature and adsorbate molecules. We use QM/MM simulations to investigate the dynamic evolution of ADCs, such as transition metals, at experimental temperatures to understand the changes that may occur on the surface. This dynamical behavior of the surface reveals possible active structures that are not commonly found with static DFT calculations. We further use these sites to study kinetics of reactions to explore possible reaction mechanisms.
Students: Selin, Nicholas, Usama, Alicia, Sophia
Support: NSF XSEDE, ACS PRF Doctoral New Investigator Award