Using the dispersion-corrected DFT calculations, we explore the potential of utilizing the Si-doped boron nitride nanosheet (Si-BNNS) as a highly active catalyst for the reduction of nitrogen monoxide (NO) in the presence of CO molecule. The charge transfer from the surface to NO and CO plays an important role for the activation of these molecules over Si-BNNS. The results indicate that NO can be easily reduced into N₂O through a dimer mechanism with the activation barrier of 0.39 eV. The remaining O atom (O_ads) is then eliminated by an incoming CO molecule with a small activation energy (0.34 eV).

中文翻译：

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掺杂硅的氮化硼纳米片上CO分子对NO的还原作用：分散校正的DFT研究

使用色散校正的DFT计算，我们探索了使用Si掺杂的氮化硼纳米片（Si-BNNS）作为高活性催化剂在CO分子存在下还原一氧化氮（NO）的潜力。从表面到NO和CO的电荷转移对于这些分子在Si-BNNS上的活化起着重要作用。结果表明，NO可以容易地减小成N ₂通过与0.39电子伏特的激活屏障二聚体机制O操作。然后，剩余的O原子（O _ads）被进入的具有小活化能（0.34 eV）的CO分子消除。