微量钾改性煤基活性炭的 NOx 吸附机理：原位 DRIFTS 和 DFT 研究,Energy & Fuels

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微量钾改性煤基活性炭的 NOx 吸附机理：原位 DRIFTS 和 DFT 研究
Energy & Fuels ( IF 5.2 ) Pub Date : 2022-06-30 , DOI: 10.1021/acs.energyfuels.2c00814
Luyuan Wang _{1,

2} , Chengbo Xuan _{1,

2} , Xingyu Zhang _{1,

2} , Rongfeng Sun _{1,

2} , Xingxing Cheng ₃ , Zhiqiang Wang ₃ , Chunyuan Ma ₃

Affiliation

采用水热法结合高温CO ₂活化制备了一系列煤基材料。在样品制备过程中，进行了 K 改性以优化表面官能团和孔结构。在模拟烟气气氛中评估每个样品的 NO _{x吸附体积。}通过 X 射线衍射、X 射线光电子能谱、拉曼光谱和程序升温脱附 NO _x和 NO 对样品的物理和化学参数进行了表征。此外，_NOx通过原位漫反射红外傅里叶变换光谱和密度泛函理论计算探讨了代表性样品的吸附机理。还分别使用循环吸附和共吸附实验系统地研究了 NO _x和 SO ₂对 NO _x的吸附能力。结果表明，优化后的KOH浓度为0.4 g KOH/30 mL H ₂ O。在此浓度下，材料具有较好的孔结构和丰富的表面官能团。机理研究表明，孔结构优化对于提高NO _{x具有重要意义}煤基材料表面的吸附能力，其次是官能团，然后是表面金属优化。_{此外，具有适度高C-O和R 2} C=O含量的含氧活性官能团可以在一定程度上增强NO的吸附。优化 C-O 与 R _{2 C=O 的比例对于 NO}_x吸附至关重要。本研究对NOx吸附脱除技术具有重要_意义。

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NOx Adsorption Mechanism of Coal-Based Activated Carbon Modified with Trace Potassium: In Situ DRIFTS and DFT Study

A series of coal-based materials were prepared using a hydrothermal method combined with high-temperature CO₂ activation. During sample preparation, K modification was performed to optimize the surface functional groups and pore structure. The NO_x adsorption volume of each sample was evaluated in a simulated flue gas atmosphere. The physical and chemical parameters of the samples were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, and temperature-programmed desorption of NO_x and NO. In addition, the NO_x adsorption mechanism of representative samples was explored by in situ diffuse reflectance infrared Fourier transform spectroscopy and density functional theory calculations. The adsorption capacity of NO_x and SO₂ with NO_x was also systematically investigated using cyclic adsorption and co-adsorption experiments, respectively. The results showed that the optimized KOH concentration is 0.4 g KOH/30 mL H₂O. At this concentration, the material had a relatively good pore structure and abundant surface functional groups. The investigation of the mechanism revealed that pore structure optimization is important for increasing the NO_x adsorption capacity on the surface of the coal-based materials, followed by functional group and then surface metal optimization. In addition, oxygen-containing active functional groups with moderately high C–O and R₂C═O contents can enhance the adsorption of NO to some extent. Optimizing the ratio of C–O to R₂C═O is critical for NO_x adsorption. This study is significant for NO_x adsorption removal technology.

更新日期：2022-06-30

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