Quantum Chemical Calculation of the Effects of H<sub>2</sub>O on Oxygen Functional Groups during Coal Spontaneous Combustion
Yujia Huo, Hongqing Zhu, Xin He, Shuhao Fang, Wei Wang
Abstract
) of the oxidation reaction of phenylacetic acid and ethylbenzene hydroperoxide, which can promote the reactions.
Topics & Concepts
PhenylacetaldehydeChemistryDensity functional theoryEthylbenzeneAdsorptionMoleculeHydrogen bondFunctional groupHydrogenComputational chemistryPhysical chemistryOrganic chemistryCatalysisPolymerCoal Properties and UtilizationThermochemical Biomass Conversion ProcessesCombustion and Detonation Processes