Currently, metal-based catalysts are commonly used to convert highly toxic gases like NO molecules into less toxic gases, such as N₂O molecules through the process of reduction reaction that has a low activation energy (E_a) and high efficiency. Due to the high cost, environmental hazards and limited supply of metal-based catalysts, development of metal-free catalysts that are low cost and environmentally friendly has increased. For this research, NO reduction mechanism using the carbon-doped boron nitride nanosheets (CBNs) as a metal-free catalyst was investigated by density functional theory (DFT). For the NO reduction mechanism, the dimer mechanism pathway was investigated using the following equation: 2NO → N₂O + O_ad. In addition, the catalytic activity of carbon atom substitution onto BNs for NO reduction was studied. The results showed that the trans-(NO)₂ structure of C_NBNs (D5) is a potentially crucial intermediate with thermodynamically and kinetically favorable, in which the calculated rate-determining step along the most energetically favorable pathway is 0.62 eV. Hence, our results presented here suggest that C_NBNs can be a highly active metal-free material in NO removal, which will reduce NO into environmentally friendly gases.

当前，金属基催化剂通常用于通过具有低活化能（E _a）和高效率的还原反应的过程将高毒性气体如NO分子转化为低毒性气体如N ₂ O分子。由于高成本，环境危害和金属基催化剂的有限供应，已经增加了对低成本且环境友好的无金属催化剂的开发。为了进行这项研究，通过密度泛函理论（DFT）研究了使用碳掺杂的氮化硼纳米片（CBNs）作为无金属催化剂的NO还原机理。对于NO还原机制，使用以下方程式研究了二聚体途径：2NO→N ₂ O + O _ad。此外，研究了碳原子取代BNs的NO还原催化活性。结果表明，C _N BNs（D5）的反式-（NO）₂结构是潜在的关键中间体，在热力学和动力学上均有利，其中沿最有利的途径计算的速率决定步骤为0.62 eV。因此，我们在这里提出的结果表明，C _N BNs可以是一种高活性，无金属的NO去除材料，可以将NO还原为环保气体。