Abstract
Based on density functional theory (DFT) calculations, NOx tends to migrate from Ba to Pt sites within the Lean NOx trap (LNT), rather than reacting at Pt sites before migrating to Ba sites for storage as traditionally believed. Compared with NO and N2O, NO2 has the highest migration energy barrier, and there is a good linear relationship between the adsorption energy of NOx and its migration energy barrier. Furthermore, the essential cause of the above phenomenon is revealed. This study contributes to the exchange of NOx between noble metal catalytic sites and alkaline earth metal storage sites within the LNT.
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