Theoretical study on the migration of NOx to the Pt in proximity of Ba on γ-Al2O3(100)

Zhijun Li,Shilong Li,Shijie Zhang,Heyin Lv,Miansong Yang

Chemical Physics Letters（2023）

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摘要

•Development of a slab model for alumina-loaded Pt/Ba, considering the effects of both sites simultaneously.•The species exchange process of nitrogen-containing species between proximate Ba and Pt sites is different from the conventional view.•A good linear relationship between NOx adsorption energy and its migration energy barrier.•Detailed electronic structure analysis reveals the reason in essence.

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关键词

Lean NOx trap, Density functional theory, NOx spillover, Nitrous oxide

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