|About this Abstract
|7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
|Effects of Surface Segregations in Catalytic AgAuCuPdPt High Entropy Alloy
|Chinmay Dahale, Soumyadipta Maiti, Sriram Srinivasan, Beena Rai
|On-Site Speaker (Planned)
High-entropy alloys are emerging as a novel class of catalysts for chemical conversions like electrolysis for hydrogen production, CO2 electrochemical reduction, fuel cells etc. AuAgCuPdPt equimolar HEA was recently shown to be an active catalyst for CO2 reduction. In this work, we have used EAM molecular dynamics potential based Hybrid Monte Carlo/Molecular Dynamics (MC/MD) simulations to study surface segregation in AuAgCuPdPt FCC HEA. Simulations were carried out for spherical nanoparticles, cubical nanoparticles, and slabs of various crystallographic surface orientations to obtain detailed structural and concentration profiles normal to the surfaces. In all cases, Ag atoms were found to preferentially segregate to the surface while the subsurface layer mainly consisted of Au atoms. Hardly any Pt atoms were found on the surface layers. Detailed neighborhood analysis of surface sites revealed that the percentage of chemically unique sites were larger for elements with lower concentration at the surface.