Simulation on Effects of CO on Coal-oxygen Adsorption Process
Abstract：In this paper,CO was chosen as research object,quantitative methods adopted,combined with density functional theory,Gaussian 03W software applied,based on B3LYP/6-311G level,to simulate the effects of CO on the coal-oxygen adsorption process.The results showed that： adsorption energy of O2 on the Methyl about 208.47kJ/mol,adsorption energy of CO on the Methyl about-129.84kJ/mol,the effects of CO on the adsorption of O2 on methyl was small,but some effects on delaying coal spontaneous combustion of coal.
Keywords：coalsimulationquantitative methodsadsorption
Publication Date：2011-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)