Developing bimetallic alloys is of special importance in heterogeneous catalysis because these alloys have vast applications in different industries such as hydrogen production and catalytic reforming. Iridium alloys are especially important as they possess high melting point, high corrosion and oxidation tolerance, and excellent mechanical properties which broaden their applications. To design viable catalysts, having an understanding of the microscopic properties of the catalyst is a must. This understanding can be obtained from electronic structure methods such as density functional theory (DFT) calculations. The drawback of DFT calculations is their computation limitation in case the problem of interest involves different atomic configurations/arrangements or when the system being modeled involves many atoms. To overcome this difficulty, the combination of DFT with statistical physics methods such as cluster expansion has been suggested in the literature. In the present study, Generalized Cluster-expansion for Variable and Complex systems (GCVC) program which is developed by Professor Koretaka Yuge at Kyoto University has been used to model different bimetallic iridium alloys. We started with iridium-platinum alloys as platinum is a well-known catalyst among different transition metals and after that we extended the results to other bimetallic iridium alloys. Our results show how theoretical methods can advance alloy development by predicting stable structures of iridium alloys.<br/>

Developing iridium-based alloys as effective catalysts by the combination of density functional theory and cluster expansion method

254th National Meeting (2017)

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