Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations.

ABSTRACT: Understanding the performance of subnanometer catalysts and how catalyst treatment and exposure to spectroscopic probe molecules change the structure requires accurate structure determination under working conditions. Experiments lack simultaneous temporal and spatial resolution and could alter the structure, and similar challenges hinder first-principles calculations from answering these questions. Here, we introduce a multiscale modeling framework to follow the evolution of subnanometer clusters at experimentally relevant time scales. We demonstrate its feasibility on Pd adsorbed on CeO₂(111) at various catalyst loadings, temperatures, and exposures to CO. We show that sintering occurs in seconds even at room temperature and is mainly driven by free energy reduction. It leads

SUBMITTER: Wang Y 

PROVIDER: S-EPMC8440615 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature