N 取代石墨烯纳米带边缘缺陷上的催化 CO 氧化反应。
Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects.
机构信息
Department of Chemistry, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran.
Department of Chemistry, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran; Department of Chemistry, Azarbaijan Shahid Madani University, Tabriz, Iran.
出版信息
J Mol Graph Model. 2021 Nov;108:108006. doi: 10.1016/j.jmgm.2021.108006. Epub 2021 Aug 10.
Density functional theory calculations, including dispersion effects, are used to demonstrate how substitutional nitrogen atoms can improve the catalytic reactivity of graphene nanoribbons (GNR) with edge defects in the CO oxidation process. It is demonstrated that the addition of nitrogen impurities significantly enhances O adsorption on GNR. Carbon atoms near the edges of defects are the most active sites for capturing O molecules. The lower adsorption energy of CO relative to O implies that the N-modified GNR is resistant to CO poisoning. The Eley-Rideal (E-R) mechanism has activation energies as low as 0.38 eV, making it the most energetically relevant pathway for the CO + O reaction. The findings of this study might help in the design of catalysts for metal-free catalysis of CO oxidation.
密度泛函理论计算（包括色散效应）用于证明取代氮原子如何提高具有边缘缺陷的石墨烯纳米带（GNR）在 CO 氧化过程中的催化反应性。结果表明，添加氮杂质可显著增强 GNR 对 O 的吸附。缺陷边缘附近的碳原子是捕获 O 分子的最活跃位点。CO 相对于 O 的较低吸附能意味着 N 修饰的 GNR 不易受到 CO 中毒。Eley-Rideal（E-R）机制的活化能低至 0.38 eV，使其成为 CO+O 反应最相关的途径。本研究的结果可能有助于设计无金属 CO 氧化催化的催化剂。
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