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Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis.

Platinum nanoparticle catalysts are used in a myriad of gas-phase, liquid-phase, and electrochemical reactions. Although a high catalytic activity is paramount, stability must also be guaranteed, especially when the nanoparticles are in contact with strongly bound adsorbates. Therefore, it is crucial to be able to accurately calculate adsorption-energy trends on Pt nanoparticles of multiple sizes and morphologies using ab initio methods at affordable computational expenses. Here, through an energy-decomposition analysis in which adsorption processes are regarded as the interplay between pure binding and various compensating core-shell deformations, we show that pure binding is responsible for the overall linear adsorption trends. Conversely, the energetic cost of the deformations is a site-independent, adsorbate-dependent constant value. These two observations and the description of the trends by means of generalized coordination numbers help to significantly reduce the computational expense of simulating large nanoparticles.