(602c) Identifying Unique Interactions between Transition Metals and Perovskite Surface
AIChE Annual Meeting
Thursday, November 11, 2021 - 1:06pm to 1:24pm
In this computational study, we investigate the thermodynamics and particular interactions of atomic transition metal species with the surfaces of host perovskite oxides (ABO3). We considered different ABO3 architectures with distinct A and B-site ions and surface facet terminations, acting as both host and support for selected 4d and 5d transition metals. We perform a detailed analysis of different factors playing a role in the interaction including metal adsorption/doping sites, binding strength and local oxidation environment for the metal/perovskite systems of interest to name a few. Using these we are able to rationalize the interaction strengths and stability of these systems. We propose using this approach to discuss the propensity of these systems towards forming larger supported metal clusters/nanoparticles or, alternatively, maximizing the metal dispersed across a specific perovskite. Figure 1 shows the most stable binding energies for M=Rh, Pd, Pd adsorbed on (A=Ca/Sr/Ba)TiO3; clearly displaying the trends and differences across the supports and adsorbed metals. Understanding the nature of these unique interactions would ultimately enable development of superior metal/perovskite catalysts and structures.