(560gz) Surface Phase Diagrams of Strontium Titanium Oxide Using an Automated Ab-Initio Grand Canonical Monte Carlo Method
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Poster Session: Catalysis and Reaction Engineering (CRE) Division
Wednesday, November 13, 2019 - 3:30pm to 5:00pm
Reconstructions under different chemical environments of the material surfaces influences the surface chemistry and effectiveness of the ability to catalyze the reaction. Surface reconstructions of the perovskite catalysts was explored using an automated ab initio Grand Canonical Monte Carlo (GCMC) method to sample across thermodynamically relevant surface configurations. In this work, this method was utilized for the generation of surface phase diagrams of strontium titanium oxide (ST) which is important in predicting and understanding the surface chemistry behavior of the materials under differing conditions.
Reconstructing the surfaces of perovskite catalysts can circumvent factors that limit the OER. Theoretical and experimental studies on STO3 have shown that a TiO2 rich surface can reduce the overpotential of the catalyst for this reaction.