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

doi:10.1007/s11708-011-0146-x

Front Energ

2011, Vol. 5

Issue (2) : 221-228 https://doi.org/10.1007/s11708-011-0146-x

RESEARCH ARTICLE

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

Xiumin JIANG(

), Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

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

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Abstract

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 -NO₂ 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 -NO₂ functional groups at 600°C.

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

Corresponding Author(s): JIANG Xiumin,Email:xiuminjiang@sjtu.edu.cn

Issue Date: 05 June 2011

Cite this article:

Xiumin JIANG,Xiangyong HUANG,Jiaxun LIU, et al. Effect of particle size on coal char----NO reaction[J]. Front Energ, 2011, 5(2): 221-228.

URL:

https://academic.hep.com.cn/fie/EN/10.1007/s11708-011-0146-x
https://academic.hep.com.cn/fie/EN/Y2011/V5/I2/221

Fig.1 Sketch of the experimental system
1-NO gas; 2-N2 gas; 3-Flow meter; 4-Gas mixed equipment; 5-Tubular electric furnace; 6-Gas analyzer; 7-Tubular quartz; 8-Bypass; 9-Temperature monitoring apparatus; 10-Gas pretreatment devic

Fig.2 Schematic representation of the most commonly found char surface nitrogen functional group

Fig.3 Curve-fitted XPS spectrum (coal char)
(a) 11.34 μm; (b) 18.95 μm; (c) 33.68 μm

Fig.4 Curve-fitted XPS spectrum (coal char after adsorption reaction at 600°C)
(a) 11.34 μm; (b) 18.95 μm; (c) 33.68 μm

Tab.1 Curve-fitting for nitrogen 1s spectra of coal char

Tab.2 Curve-fitting for the nitrogen 1s spectra of coal char after adsorption reaction at 600°C

Fig.5 Selected model for coal char

Fig.6 Modes of NO approach toward the char model

Tab.3 C–C bond length and bond angle for the char model

Fig.7 Structure of NO adsorption in the char model

Tab.4 Bond length and bond angle for the A1–A3 model

Tab.5 Adsorption heat of the A1–A3 model

Fig.8 -NOcomplex formation

Fig.9 Oxygen 1s spectra of coal char XPS

Fig.10 N-X complex formation

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