Effect of particle size on coal char----NO reaction

2011年第5卷第2期

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《能源前沿（英文）》 >> 2011年第5卷第2期 doi: 10.1007/s11708-011-0146-x

Effect of particle size on coal char----NO reaction

Institute of Thermal Energy Engineering, School of Mechanical Engineering, Shanghai JiaoTong University, Shanghai 200240, China

发布日期： 2011-06-05

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摘要

Surface nitrogen complex formation upon reaction of coal char with NO at 600°C was studied by X-ray photoelectron spectroscopy. Particle size had a noticeable effect on the magnitude of changes, which was observed on the surface of the coal char in the nitrogen functional group. The surface increased its -NO, pyridine-N-oxide, and -NO functional group contents with a decrease in particle size. The chemisorption processes of NO molecules on the char were simulated using the ab initio Hartree–Fock method and density functional theory. Molecular modeling was applied to determine the thermodynamics of the reactions. Mechanisms were proposed to explain the formation of the -NO, pyridine-N-oxide, and -NO functional groups at 600°C.

关键词

NO reduction ; chemisorption ; particle size ; X-ray photoelectron spectroscopy ; density functional theory (DFT)