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石墨烯负载的单原子Fe上NO的还原反应(单原子催化)

已有 1114 次阅读 2019-2-2 21:07 |个人分类:我的论文|系统分类:科研笔记

Fe1/GNO的还原反应

Yang, W.; Gao, Z.; Liu, X.; Ma, C.; Ding, X.-L.; Yan, W., Directly Catalytic Reduction of NO without NH3 by Single Atom Iron Catalyst: A DFT Calculation, Fuel, 243, 262-270, 2019.

一氧化氮(NO)是一类重要的大气污染物,其排放受到严格的控制。NH3选择性催化还原NO技术成熟、高效,但仍存在一些缺陷(氨泄漏、二次微粒形成、设备腐蚀等)。本文选择石墨烯的单缺陷位负载Fe1Fe/SV-G)作为催化剂,通过通过密度泛函理论计算,详细研究了NO分子在其上的还原反应过程。研究发现,可以在较低能垒的情况下实现NO→ N2O→ N2的还原过程,且两步反应均为放热反应。对于反应产生的吸附态氧原子,推测可与尾气中的CO反应去除,从而实现催化循环。该理论研究结果可为无氨脱硝除提供新的思路。

                                              

Fe1/GNO的还原反应机理


这方面的系列工作如下:

1.    Gao, Z.-Y.; Yang, W.-J.; Ding, X.-L.; Lv, G.; Yan, W.-P., Support Effects on Adsorption and Catalytic Activation of O2 in Single Atom Iron Catalysts with Graphene-Based Substrates, Phys. Chem. Chem. Phys. 20, 7333-7341 (2018).

2.    Yang, W.; Gao, Z.; Liu, X.; Li, X.; Ding, X.-L.; Yan, W., Single-Atom Iron Catalyst with Single-Vacancy Graphene-Based Substrate as a Novel Catalyst for NO Oxidation: A Theoretical Study, Catal. Sci. Technol. 8, 4159-4168 (2018).

3.    Gao, Z.-Y.; Sun, Y.; Li, M.-H.; Yang, W.-J.; Ding, X.-L., Adsorption Sensitivity of Fe Decorated Different Graphene Supports toward Toxic Gas Molecules (CO and NO), Appl. Surf. Sci. 456, 351-359 (2018).

4.    Gao, Z.; Yang, W.; Ding, X.; Lv, G.; Yan, W., Support Effects in Single Atom Iron Catalysts on Adsorption Characteristics of Toxic Gases (NO2, NH3, SO3 and H2S), Appl. Surf. Sci. 436, 585-595 (2018).

5.    Yang, W.; Gao, Z.; Ding, X.; Lv, G.; Yan, W., The Adsorption Characteristics of Mercury Species on Single Atom Iron Catalysts with Different Graphene-Based Substrates, Appl. Surf. Sci. 455, 940-951 (2018).

6.    Yang, W.; Gao, Z.; Liu, X.; Ding, X.-L.; Yan, W., The Adsorption Characteristics of As2O3, Pb0, PbO and Pbcl2 on Single Atom Iron Adsorbent with Graphene-Based Substrates, Chem. Eng. J. 361, 304-313 (2019).

7.    Yang, W.; Gao, Z.; Liu, X.; Ma, C.; Ding, X.-L.; Yan, W., Directly Catalytic Reduction of NO without NH3 by Single Atom Iron Catalyst: A DFT Calculation, Fuel 243, 262-270 (2019).



 



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