RESUMEN
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.