HAL (France)
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From Ab Initio Molecular Dynamics to Machine Learning Potential Energy Surface-Based Simulations : NO Oxidation on Oxygen-Functionalized Graphite
Oxygen-functionalized graphite surfaces (HOPG-O) are commonly found in the atmosphere due to exposure to oxidizing pollutants such as ozone (O₃) and hydrogen peroxide (H₂O₂). These surface-bound oxygen groups play a crucial role in atmospheric chemistry, as they can react with a broad range of pollu
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