College of Safety Science and Engineering, Liaoning Technical University
Key Laboratory of Mine Thermal Power Disaster and Prevention of Ministry of Education, Liaoning Technical University

为研究煤对CO2,CH4和N2混合气体的竞争吸附特性及微观机理,以内蒙古铁北煤矿褐煤为研究对象,基于元素分析、固体13C核磁共振光谱(13CNMR)分析、傅立叶红外光谱(FT-IR)分析、X射线光电子能谱(XPS)分析和X射线衍射(XRD)分析等实验分析结果构建了铁北煤矿褐煤大分子结构模型,并进行了CO2,CH4和N2在铁北煤矿褐煤分子结构模型中吸附行为的分子模拟以及不同体积比CO2/CH4和CH4/N2二元组分混合气体竞争吸附行为的分子模拟。结果表明:铁北煤矿褐煤的芳碳率为51.98%,芳香结构主要以苯和萘为主,氧元素存在于酚、醚、羰基和羧基中,含氮结构主要以吡咯和吡啶的形式存在,硫元素主要存在于噻吩硫中,芳烃取代方式主要为三取代形式,芳香桥碳与周碳的数量比XBP为0.14。铁北煤矿褐煤大分子结构模型的分子式为C190H200O57N2。单组分气体CO2/CH4/N2的吸附量和等量吸附热均随温度的升高而减小,温度升高对CO2吸附量和等量吸附热的影响最大,对CH4吸附量和等量吸附热的影响次之,对N2吸附量和等量吸附热的影响最小。在CO2/CH4和CH4/N2混合气体中,单组分气体的分压越大,该气体吸附量越大。CH4与CO2的等量吸附热差值大于CH4与N2的等量吸附热差值。

In order to study the competitive adsorption characteristics and microscopic mechanism of coal for CO , CH and N mixed gas, the lignite from Tiebei coal mine in Inner Mongolia was taken as the research object, and the macromolecular structure model of lignite from Tiebei coal mine was constructed by experimental analysis, such as ultimate analysis, solid C nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction analysis (XRD). Based on the construc- ted molecular structure model, the adsorption behavior of CO , CH , and N in the molecular structure model of lignite from Inner Mongolia Tiebei coal mine was studied using molecular sim- ulation, as well as the competitive adsorption behavior of CO /CH and CH /N binary compo- nent mixtures with different volume ratios. The results demonstrate that the aromatic carbon ra- tio of lignite in Tiebei coal mine is 51.98%, the aromatic structure is mainly benzene and naph- thalene, the oxygen element exists in phenol, ether, carbonyl and carboxyl, the nitrogen struc- ture mainly exists in the form of pyrrole and pyridine, the sulfur element mainly exists in thio- phene sulfur, and the aromatic hydrocarbon substitution mode is mainly trisubstituted. The ratio of aromatic bridgehead carbon to surrounding carbon (X ) is 0.14. The molecular formula of the macromolecular structure model of lignite in Tiebei coal mine is C H O N . The adsorp- tion capacity and equivalent adsorption heat of single component gas CO /CH /N decrease with the increase of temperature. The increase of temperature has the greatest impact on CO adsorp- tion capacity and equivalent adsorption heat, followed by CH and N . In mixed gases CO /CH and CH /N , the greater the partial pressure of a single component gas, the greater the adsorp- tion capacity of the gas. The difference in isobaric adsorption heat of CH and CO is greater than that of CH and N .

国家自然科学基金项目(52174183).

贾进章,肖聆伊.内蒙古铁 北 煤 矿 褐 煤 的 CO2/CH4/N2 竞 争 吸 附 微 观 特 性 研 究[J].煤 炭 转 化,2024,47(5):10-23

JIA Jinzhang,XIAO Lingyi.Study on microscopic characteristics of competitive adsorption of CO2/CH4/N2 onto lignite from Tiebei coal mine in Inner Mongolia[J].Coal Conversion,2024,47(5):10-23