A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters

Abstract

The structures of nanoalloys are crucial for understanding their catalytic performance because the stable structures can affect the activity and selectivity of nanocatalysts. Therefore, investigating the stable structures of nanoalloys is important to understand their catalytic activities. In this article, a two-step optimization approach by combining a basin hoping genetic algorithm (BHGA) and DFT calculation is employed to investigate the structural stability of Pd-Ir alloy nanoclusters. Different compositions (Pd and Ir atoms proportion) and different initial configurations of 38-atom Pd-Ir alloys are considered. The combination of BHGA and DFT method can effectively find the stable structures of truncated octahedral (TO) configurations for 38-atom Pd-Ir alloys with high accuracy and low time complexity. Furthermore, the formation energy and bond energy of Pd-Ir clusters are calculated and analyzed, the results show the bond strength follows Pd-Pd > Pd-Ir > Ir-Ir. The most stable configuration is Pd6Ir32 with all the core sites are occupied by Pd, which shows better electrochemical performance.