Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis

Abstract

Metal nanoparticles have received substantial attention in the past decades for their applications in numerous areas, including medicine, catalysis, energy, and the environment. Despite these applications, the fundamentals of adsorption on nanoparticle surfaces as a function of nanoparticle size, shape, metal composition, and type of adsorbate are yet to be found. Herein, we introduce the first universal adsorption model that accounts for detailed nanoparticle structural characteristics, metal composition, and different adsorbates by combining first principles calculations with machine learning. Our model fits a large number of data and accurately predicts adsorption trends on nanoparticles (both monometallic and alloy) that have not been previously seen. In addition to its application power, the model is simple and uses tabulated and rapidly calculated data for metals and adsorbates. We connect adsorption with stability behavior of nanoparticles, thus advancing the design of optimal nanoparticles for applications of interest, such as catalysis.