Strain effects in core–shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
Tom Ellaby, Aakash Varambhia, Xiaonan Luo, Ludovic Briquet, Misbah Sarwar, Doğan Özkaya, David Thompsett, Peter D. Nellist, Chris‐Kriton Skylaris
Abstract
nanoparticle. Modelling gives access to 3 dimensional structures that can be compared to the 2D ADF-STEM images, which we use to build an understanding of nanoparticle structure and composition. Strain has been measured for PtCo and pure Pt nanoparticles, with MD annealed models compared to ADF-STEM images. Our analysis was performed on a layer by layer basis, where distinct trends between the Pt and PtCo alloy nanoparticles are observed. To our knowledge, we show for the first time a way in which detailed atomistic simulations can be used to augment and help interpret the results of ADF-STEM strain mapping experiments, which will enhance their use in characterisation towards the development of improved catalysts.