DFT study of CO2 and H2O co-adsorption on carbon models of coal surface

Journal of Molecular Modeling
Zhengyang Gao, Yi Ding

Abstract

The moisture content of coal affects the adsorption capacity of CO2 on the coal surface. Since the hydrogen bonds are formed between H2O and oxygen functional group, the H2O cluster more easily adsorbs on the coal micropore than CO2 molecule. The coal micropores are occupied by H2O molecules that cannot provide extra space for CO2 adsorption, which may leads to the reduction of CO2 adsorption capacity. However, without considering factors of micropore and oxygen functional groups, the co-adsorption mechanisms of CO2 and adsorbed H2O molecule are not clear. Density functional theory (DFT) calculations were performed to elucidate the effect of adsorbed H2O to CO2 adsorption. This study reports some typical coal-H2O···CO2 complexes, along with a detailed analysis of the geometry, energy, electrostatic potential (ESP), atoms in molecules (AIM), reduced density gradient (RDG), and energy decomposition analysis (EDA). The results show that H2O molecule can more stably adsorb on the aromatic ring surface than CO2 molecule, and the absolute values of local ESP maximum and minimum of H2O cluster are greater than CO2. AIM analysis shows a detailed interaction path and strength between atoms in CO2 and H2O, and RDG analysis shows that the...Continue Reading

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Citations

Apr 7, 2020·Journal of Biomolecular Structure & Dynamics·Vasudevan SaranyaSubramaniam Vijayakumar
Sep 15, 2020·Physical Chemistry Chemical Physics : PCCP·Giulia Magi Meconi, Ronen Zangi
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Priscila ChacónMarco A García-Revilla

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