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Ab Initio Molecular Dynamics Reveals New Active Sites in Atomically Dispersed Pt1/TiO2 Catalysts
<div> <div> <div> <p>We present a multi-scale modeling study of atomically dispersed Pt on the (110) surface of rutile TiO2. Using density functional theory (DFT) and ab initio molecular dynamics (AIMD), we probe the dynamic evolution of the catalytic surface at elevated temperatures. We identify metal atom diffusion as well as support atom mobility as important dynamical phenomena that enable the formation of new active sites. Among the eight new dynamically formed sites that are distinct fromdoi:10.26434/chemrxiv.12130872.v1 fatcat:4dmhy6ruqjeedg5arzblu7vziu