(378b) Ni Adsorption, Ingress, and Egress on SrTiO3 Single Crystals
AIChE Annual Meeting
Tuesday, November 15, 2022 - 3:50pm to 4:10pm
In this study, we examined the thermodynamics and particular interactions of Ni across different surface facets of STO. A detailed analysis was performed for the distinct factors that are involved in such interactions including metal adsorption sites, binding strength, and doping specifically for the Ni-STO system to name a few. Furthermore, using ab initio steered molecular dynamics and umbrella sampling in the NVT ensemble, we investigated the ingress/egress behavior of Ni across the considered STO surface facets by studying different migration mechanisms including interstitial and doped ingress/egress pathways. Figure 1 shows the most stable binding energies for Ni adsorbed on STOon four different surface facets and terminations, clearly displaying the trends and differences among them. Using these metrics, and understanding the nature of these unique interactions, we are able to rationalize the systemâs stability, ingress/egress propensity, and identify the major factors that influence design choices for this system.