Understanding the Composition and Activity of Tri-metallic Core/Shell Electrocatalytic Nanoalloys using First-Principles Calculations and Machine Learning
Robin van der Kruit a, Nong Artrith a
a Debye Institute for Nanomaterials Science, Utrecht University, Heidelberglaan, 8, Utrecht, Netherlands
Proceedings of International Conference on Frontiers in Electrocatalytic Transformations (INTERECT22)
València, Spain, 2022 November 21st - 22nd
Organizers: Sara Barja, Nongnuch Artrith and Matthew Mayer
Poster, Robin van der Kruit, 031
Publication date: 11th October 2022

Multimetallic nanoparticles are able to leverage the synergistic effects between the component metals for improved characteristics with a potential reduction in the scarce material usage. This study builds on and is motivated by earlier theoretical and experimental investigations into bimetallic CuAu nanoparticles that found good activity for CO2 reduction. The addition of a Pt shell around the CuAu nanoparticle is expected to improve the activity also for other electrocatalytic reactions, potentially making the trimetallic system an alternative to pure Pt. The CuAu/Pt core/shell particles were investigated as slab models using electronic density functional theory (DFT) calculations. The Pt adsorption sites were identified on an Au-terminated (100) CuAu surface using Bayesian Optimization Structure Search (BOSS) to adsorb a monolayer of Pt to the surface, followed by calculations of CO adsorption on the Pt coated surface. The strain in the surface metals (Au and Pt) was investigated. In addition to the adsorption energy, we also determined transition states and activation energies for CO dissociation on the Au and Pt surfaces using Nudged Elastic Band (NEB) calculations. Computer resources from NWO SURFsara and discussions with Dr. de Groot and Dr. van Hoeven are gratefully acknowledged.

Computer resources from NWO ​SURFsara and discussions with ​Dr. de Groot, Dr. van der Hoeven and the Materials Chemistry and Catalysis group are gratefully acknowledged.​

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