The catalytic reduction of N₂O on a single Si or P atom incorporated nitrogen-doped graphene (SiN₄-Gr/PN₄-Gr) is investigated by means of DFT calculations. It is found that for both surfaces, the dopant atom prefers to reside in the divacancy site. The N₂O reduction by CO molecule over these surfaces proceeds via a two-step mechanism: (a) N₂O → N₂ + O∗, and (b) O∗ + CO → CO₂. Our results indicate that the catalytic activity of SiN₄-Gr is higher than that of PN₄-Gr, due to the more favorable orbital interaction between CO molecule and Si atom in the corresponding transition state.

中文翻译：

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掺氮掺杂石墨烯的单个Si或P原子上的N ₂ O + CO反应：对比DFT研究

通过DFT计算研究了在掺有氮的石墨烯（SiN ₄ -Gr / PN ₄ -Gr）中掺入单个Si或P原子的N ₂ O的催化还原作用。发现对于两个表面，掺杂原子更倾向于驻留在空位位点。在这些表面上通过CO分子进行的N ₂ O还原通过两步机制进行：（a）N ₂ O→N ₂ + O ∗，和（b）O ∗ + CO→CO ₂。我们的结果表明，SiN ₄ -Gr的催化活性高于PN ₄ -Gr，这是由于在相应的过渡态下CO分子与Si原子之间的轨道相互作用更有利。