吉林大学学报（理学版）2025，Vol.63Issue(3)：943-953,11.DOI:10.13413/j.cnki.jdxblxb.2024187
CH4,N2和CO2在煤表面的竞争吸附机理
Mechanism of Competitive Adsorption of CH4,N2 and CO2 on Coal Surface
摘要
Abstract
The adsorption mechanism of inert gases CH4,N2 and CO2 on coal surface was analyzed by using density functional theory(DFT)M062X method.According to the Millikan charge distribution of each atom in the coal molecules,adsorption vacancies on the surface of coal molecules were determined.The adsorption models of CH4,N2 and CO2 as single component gases on the coal surface were established on each adsorption vacancy.By analyzing and comparing the microscopic parameters such as bond length,bond angle,adsorption distance and adsorption energy of each adsorption model,the author obtains that the affinity order of the three kinds of gas adsored on coal surface is CO2＞CH4＞N2,and reveals the microscopic states of CH4,N2 and CO2 adsorption on coal surface.关键词
吸附机理/密度泛函理论/吸附空位/Millikan电荷分布/微观状态Key words
adsorption mechanism/density functional theory/adsorption vacancy/Millikan charge distribution/microscopic state分类
化学引用本文复制引用
姜海洋..CH4,N2和CO2在煤表面的竞争吸附机理[J].吉林大学学报（理学版）,2025,63(3):943-953,11.基金项目
中国博士后科学基金(批准号:2016M591451)、山西省高等学校科技创新项目(批准号:2024L395)和山西工程技术学院博士科研启动项目(批准号:2024QD-18). （批准号:2016M591451）
