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Embedding energetically stable single metal atoms in the surface of Pt nanocatalysts exposed to varied temperature (T) and hydrogen pressure (P) could open up new possibilities in selective and dynamical engineering of alloyed Pt catalysts, particularly interesting for hydrogenation reactions. In this work, an environmental segregation energy model is developed to predict the stability and the surface composition evolution of 24 Metal M-promoted Pt surfaces (with M: Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) under varied T and P. Counterintuitive to expectations, the results show that the more reactive alloy component (i.e., the one forming the strongest chemical bond with the hydrogen) is not the one that segregates to the surface. Moreover, using DFT-based Multi-Scaled Reconstruction (MSR) method and by extrapolation of M-promoted Pt nanoparticles (NPs), the shape dynamics of M-Pt are investigated under the same ranges of T and P. The results show that under low hydrogen pressure and high temperature ranges, Ag and Au—single atoms (and Cu to a less extent) are energetically stable on the surface of truncated octahedral and/or cuboctahedral shaped NPs. This indicated that coinage single-atoms might be used to tune the catalytic properties of Pt surface under hydrogen media. In contrast, bulk stability within wide range of temperature and pressure is predicted for all other M-single atoms, which might act as bulk promoters. This work provides insightful guides and understandings of M-promoted Pt NPs by predicting both the evolution of the shape and the surface compositions under reaction gas condition.

The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction—namely, the metal–gas, metal–liquid, and metal–support interfaces. Indeed, it is of considerable interest to know how a metal catalyst surface responds to gas or liquid adsorption under reaction conditions, and how its structure and catalytic properties evolve as a function of its interaction with the support. This short review aims to offer the reader a birds-eye view of state-of-the-art methods that enable more realistic simulation of dynamical phenomena at nanostructured interfaces by exploiting resource-efficient methods and/or the development of computational hardware and software.