Density Functional Calculation of H<sub>2</sub>O/CO<sub>2</sub>/CH<sub>4</sub> for Oxygen-Containing Functional Groups in Coal Molecules
Dan Zhao, Xiaoqing Liu
Abstract
O molecule and OFGs, and thus, the bond lengths were elongated.
Topics & Concepts
Mulliken population analysisMoleculeAdsorptionChemistryHydrogen bondDensity functional theoryPhysical chemistryComputational chemistryCrystallographyOrganic chemistryCoal Properties and UtilizationThermochemical Biomass Conversion ProcessesCoal and Its By-products