煤表面含氧官能团吸附氮化物的模拟计算研究  

Simulation calculation on the adsorption of nitrides by oxygen-containing functional groups on coal surface

作　　者：孙潇镝 唐克[1] 王聚财 富添 洪新[1] SUN Xiao-Di;TANG Ke;WANG Ju-Cai;FU Tian;HONG Xin(School of Chemistry and Environmental Engineering,Liaoning University of Technology,Jinzhou 121001,China)

机构地区：[1]辽宁工业大学化学与环境工程学院,锦州121001

出　　处：《原子与分子物理学报》2025年第2期1-7,共7页Journal of Atomic and Molecular Physics

基　　金：辽宁省自然科学基金(2019-ZD-0699)。

摘　　要：煤表面六种常见的官能团结构单元包括酚羟基Ph-OH、羧基-COOH、羰基-C=O、醚键-O-、醇羟基R-OH和烷基R,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)从原子层面模拟计算煤表面官能团对苯胺、吡啶、喹啉三种典型氮化物的吸附性能.通过计算分析前线轨道、吸附能及分子间吸附距离等参数,探究三种氮化物在煤表面不同官能团上的吸附机理,结果表明煤表面模型上各官能团对三种氮化物的吸附强弱顺序均为:-COOH>R-OH>Ph-OH>-C=O>-O->R,三种氮化物在煤表面官能团的吸附强弱顺序为:吡啶>喹啉>苯胺.Six common functional group structural units on the coal surface include phenolic hydroxyl Ph-OH,carboxyl-COOH,carbonyl-C=O,ether bond-O-,alcohol hydroxyl R-OH and alkyl R.In this paper,the adsorption performances of these functional groups on the coal surface for aniline,pyridine and quinoline were calculated from the atomic level by using giant regular Monte Carlo(GCMC)and density functional theory(DFT).Based on calculating and analyzing the parameters such as frontline orbit,adsorption energy and intermolecular adsorption distance,the adsorption mechanisms of the three nitrides on different functional groups on the coal surface were explored,and the results showed that the order of adsorption strength of the functional groups on the coal surface model for the three nitrides is:-COOH>R-OH>Ph-OH>-C=O>-O->R,and the order of adsorption strength of three nitrides for the functional groups on the coal surface is:pyridine>quinoline>aniline.

关 键 词：煤 官能团 氮化物 模拟 吸附 

分 类 号：O561.2[理学—原子与分子物理]