New J. Chem.
 2022
DOI: 10.1039/d2nj00385f
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Density functional theory simulation of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH− ions

Qing Zheng
1
,
Huhu Wang
2
,
Wencai Peng
3
et al.

Abstract: In this paper, the mechanism of the deoxygenation of lignite model compounds in the aqueous phase under CO atmosphere catalyzed by OH− was investigated at the M06-2X/6-311++G(d, p) level. The...

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