Functional groups and small-molecule organic matter are
two key
parts of coal. To explore the microscopic mechanism underlying the
synergistic effect of both parts on methane adsorption, the oxygen-containing
(−OH, −COOH, and –C=O) and nitrogen-containing
(−NH2) functional groups and two common small molecular
organic matter methylbenzene and tetrahydrofuran-2-alcohol in coal
are selected. The quantum chemical meta-GGA functional method is used
to optimize all structures. The electrostatic potential analyses,
weak interaction analyses, and theory of atoms in molecules have been
used to delve further into the nature of this synergistic effect.
Our results show that functional groups inhibit methane adsorption
by coal molecules, and the inhibition effect is enhanced in the presence
of methylbenzene. Interestingly, the synergistic effects between functional
groups and small molecular organic matter are changed from inhibition
to promotion after introducing tetrahydrofuran-2-alcohol, wherein
−COOH has the best synergistic effect. This work not only offers
a theoretical foundation for exploring the synergistic effect of small
molecular organic matter and functional groups on methane adsorption
by coal molecules but also lays a foundation for further research
on gas prevention and extraction.