Density functional theory simulation of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH− ions†
Abstract
In this paper, the mechanism of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH− ions was investigated at the M06-2X/6-311++G(d, p) level. The results revealed that for the deoxygenation of phenol, the activity of the H species follows H˙ > H− > H+, and the reaction of CO with OH− ions under aqueous conditions confirmed that H− is the dominating active species. The study of H− attacking carbon atoms at different positions on phenol indicated that deoxygenation via substitution to form benzene is preferred over hydrogenation via addition. The effect of the active species H− on the deoxygenation of the lignite model compounds phenol, benzenediols, and benzenetriols was also examined. This study provides valuable information for future research on lignite deoxygenation.