Presentation Information
[3C05【依頼講演】]Multiscale-simulations on chemical reactions at surfaces and interfaces
Harry Handoko Halim1, *Yoshitada Morikawa1 (1. The University of Osaka (Japan))
H.H. Halim and Y. Morikawa
The University of Osaka
Surface science research has actively explored the adsorption and reaction processes of atoms and molecules on well-defined surfaces at the atomic level, with the goal of elucidating the elementary processes of surface reactions. However, even for the same metal surface, the reactivity can differ significantly between a catalyst under realistic reaction conditions and a clean solid surface under ultrahigh vacuum, a problem known as the "pressure gap" and/or "materials gap." The structure and chemical state of the interface during reactions constantly change dynamically due to the influence of finite temperature and ambient gases, making direct observation of these changes crucial.
In this presentation, I will discuss the recent results of our research group, which used a DFT-based machine learning interatomic potential (MLIP) to simulate chemical reactions on solid surfaces under conditions as close to real reaction conditions as possible.
The University of Osaka
Surface science research has actively explored the adsorption and reaction processes of atoms and molecules on well-defined surfaces at the atomic level, with the goal of elucidating the elementary processes of surface reactions. However, even for the same metal surface, the reactivity can differ significantly between a catalyst under realistic reaction conditions and a clean solid surface under ultrahigh vacuum, a problem known as the "pressure gap" and/or "materials gap." The structure and chemical state of the interface during reactions constantly change dynamically due to the influence of finite temperature and ambient gases, making direct observation of these changes crucial.
In this presentation, I will discuss the recent results of our research group, which used a DFT-based machine learning interatomic potential (MLIP) to simulate chemical reactions on solid surfaces under conditions as close to real reaction conditions as possible.
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