石油科学通报2026，Vol.11Issue(2)：605-613,9.DOI:10.3969/j.issn.2096-1693.2026.02.015
H2O/CO2/CH4与煤表面含氧官能团相互作用密度泛函理论研究
Density functional theory study of interaction between H2O/CO2/CH4 and oxygen-containing functional groups on coal surface
摘要
Abstract
Using quantum chemical Density Functional Theory(DFT)simulations,the adsorption mechanisms of three common molecular species in coal mines(H2O,CO2,and CH4)onto four prevalent oxygen-containing functional groups on coal surfaces were investigated from a microscopic perspective.The electrostatic potentials of the adsorbate molecules and the functional groups were evaluated,along with the adsorption distances,adsorption energies,and Mulliken charge transfer before and after adsorption.The results indicate that the order of maximum positive electrostatic potential for the functional groups is:-COOH>-OH>-C=O>-OCH3.The order of maximum negative electrostatic potential is:-OH>-OCH3>-COOH>-C=O.For the adsorbate molecules,the order of both maximum positive and negative electrostatic potentials is H2O>CO2>CH4.Adsorption energy calculations reveal that the adsorption strength of the three molecules follows the trend H2O>CO2>CH4.Specifically,the adsorp-tion strength of H2O on the various functional groups follows the order-COOH>-OCH3>-OH>-C=O,whereas the adsorption strengths of CO2 and CH4 follow the order-OCH3>-COOH>-OH>-C=O.Mulliken charge analysis demonstrates that oxygen atoms in the functional groups readily accept electrons.A greater amount of electron transfer from the adsorbate correlates with a more stable adsorption configuration.The stability order of adsorption is confirmed as H2O>CO2>CH4.关键词
含氧官能团/密度泛函理论/吸附能/静电势/吸附质Key words
oxygen-containing functional groups/density functional theory/adsorption energy/electrostatic potential/adsorbates分类
能源科技引用本文复制引用
李兵,张越,杨达林,郑司建,胡洪清,田钰琛,张贺龙,徐标,芮成奇,张国鑫,苏升..H2O/CO2/CH4与煤表面含氧官能团相互作用密度泛函理论研究[J].石油科学通报,2026,11(2):605-613,9.基金项目
国家重点研发计划项目(2024YFB4106300)与江苏省自然科学基金资助项目(BK20230184)资助 （2024YFB4106300）
