The potential of Fe-doped penta-graphene (Fe–PG) as a catalyst for reduction of NO by CO is investigated by a Density Functional Theory (DFT) calculation. The results of adsorption energy, charge transfer and partial density of states (PDOS) indicate that the adsorption of NO on the surface is stronger than that of CO. The direct dissociation of NO is barely possible to occur because the dissociation of NO has a very high activation energy of 5.38 eV. The structure of adsorbed (NO)₂ dimers is discovered on the surface, which initiates the reaction described by the dimer mechanism. (NO)₂ dimers dissociate into a N₂O molecule and an O_ads atom over a relatively small activation energy of 0.74 eV. Then the desorbed N₂O molecule decomposes into a N₂ molecule and an O_ads atom on the surface or reacts with an upcoming CO molecule with small activation energies of 0.41 eV and 0.39 eV. The remaining surface O_ads atoms are then reduced by CO to produce a CO₂ with a small activation energy (0.44 eV). Attributed to the stable physical properties of penta-graphene, the cost-effectiveness of Fe, and relatively small energy barrier via the dimer mechanism, Fe–PG could be a promising catalyst for the reduction of NO by CO.

通过密度泛函理论（DFT）计算研究了掺杂铁的五石墨烯（Fe-PG）作为通过CO还原NO的催化剂的潜力。吸附能，电荷转移和部分态密度（PDOS）的结果表明，NO在表面的吸附能力强于CO。由于NO的解离非常快，几乎不可能发生NO的直接解离。 5.38 eV的高活化能。在表面发现了吸附的（NO）₂二聚体的结构，该结构引发了由二聚体机理描述的反应。（NO）_2个二聚体在相对较小的0.74 eV活化能下分解为N ₂ O分子和O _ad原子。然后解吸的N ₂水分子分解成A N ₂分子和O_广告表面起反应或与0.41 eV和0.39电子伏特的小活化能即将到来的CO分子上原子。然后，其余的表面O _ad原子被CO还原，以产生具有较小活化能（0.44 eV）的CO ₂。归因于五石墨烯的稳定物理性能，铁的成本效益以及通过二聚体机制的相对较小的能垒，Fe-PG可能是一种有前景的催化剂，可通过CO还原NO。