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Meeting	MS&T22: Materials Science & Technology
Symposium	Uncertainty Quantification in Data-Driven Materials and Process Design
Presentation Title	Thermodynamic Modeling with Uncertainty Quantification and its Implications for Intermetallic Catalysts Design: Application to Pd-Zn-Based Gamma-Brass Phase
Author(s)	Rushi Gong, Shun-Li Shang, Griffin Canning, Robert Rioux, Michael Janik, Zi-Kui Liu
On-Site Speaker (Planned)	Rushi Gong
Abstract Scope	Pd-Zn-based intermetallic catalysts with γ-brass lattice show encouraging combinations of activity and selectivity on well-defined catalytic ensembles. A larger variety of ensembles are accessible if a suitable choice of the third element (M = Au, Ag, Cu, Ni, or Pt) is introduced. In the present work, thermodynamic descriptions of the Pd-Zn system and Pd-Zn-M γ-brass phase have been established using the computational thermodynamics (i.e., the CALPHAD) approach with uncertainty quantification (UQ) through the statistical distribution of model parameters during the Markov Chain Monte Carlo optimization. Activity and selectivity are sensitive to the change of ensembles from Pd monomers to trimers or Pd-M-Pd, which are related to the site occupancies of Pd and M in γ-brass phase. Site occupancies and their UQ, predicted from modeling and compared with the present experiments, are essential to determine ensembles as a function of composition, thus achieving atomic control of catalytic ensembles of intermetallic surfaces.

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