文献类型：期刊文献

英文题名：Iron-embedded C2N monolayer: a promising low-cost and high-activity single-atom catalyst for CO oxidation

作者：He, B. L.[1];Shen, J. S.[1];Tian, Z. X.[2]

第一作者：赫丙玲

通讯作者：He, BL[1]

机构：[1]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[2]Hebei Normal Univ, Coll Phys & Informat Engn, Shijiazhuang 050024, Hebei, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China.|[110717]新乡学院物理与电子工程学院;[11071]新乡学院;

年份：2016

卷号：18

期号：35

起止页码：24261-24269

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;Scopus(收录号：2-s2.0-84984972133);WOS:【SCI-EXPANDED(收录号:WOS:000382766300012)】；

基金：This work was supported by the Henan Joint Funds of the National Natural Science Foundation of China (Grant No. U1504108) and the Research Key Project of Science and Technology of Education Bureau of Henan Province (Grant No. 15A430037).

语种：英文

摘要：An Fe-embedded C2N monolayer as a promising single-atom catalyst for CO oxidation by O-2 has been investigated based on first-principles calculations. It is found that the single Fe atom can be strongly trapped in the cavity of the C2N monolayer with a large adsorption energy of 4.55 eV and a high diffusion barrier of at least 3.00 eV to leave the cavity, indicating that Fe should exist in the isolated single-atom form. Due to the localized metal 3d orbitals near the Fermi level, the embedded Fe single-atom catalyst has a high chemical activity for the adsorption of CO and O-2 molecules. CO oxidation by O-2 on the catalyst would proceed via a two-step mechanism. The first step of the CO oxidation reaction has been studied via the Langmuir-Hinshelwood and Eley-Rideal mechanisms with energy barriers of 0.46 and 0.65 eV, respectively. The second step of the CO oxidation reaction follows the Eley-Rideal mechanism with a much smaller energy barrier of 0.24 eV. For both the steps, the CO2 molecules produced are weakly adsorbed on the substrates, suggesting that the proposed catalyst will not be poisoned by the generated CO2. Our results indicate that the Fe-embedded C2N monolayer is a promising single-atom catalyst for CO oxidation by O-2 at low temperatures.