Site-Sensitivity of CO Oxidation Kinetics Catalyzed by Atomically Dispersed Pt1/TiO2
Selin Bac,
Nicholas Humphrey,
Shaama Mallikarjun Sharada
Abstract:The local coordination environment of the single atom in an atomically dispersed catalyst (ADC) plays a crucial role in determining its catalytic activity and stability. This study combines density functional theory, ab initio molecular dynamics, and kinetic modeling to investigate the effect of local coordination on CO oxidation kinetics. We explore the kinetics across six representative Pt binding sites on the rutile-TiO 2 (110) surface, spanning adatoms placed at basal and bridging sites of TiO 2 , anionic … Show more
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