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• W2912237145 abstract "The interactions of carbon dioxide with the anorthite (001) surface and the influence of H 2 O on the adsorption were studied using the density functional theory (DFT) calculations on periodic slab systems. Of the various available sites, CO 2 binding was calculated to be strongly adsorbed to calcium atoms and oxygen atoms on the tetrahedral Al and Si sites, with quite high adsorption energy values ([Formula: see text][Formula: see text]kcal/mol) except adsorbed on O3 atom. CO 2 is found to favorably adsorb in a linear configuration, in which CO 2 has an electrostatic attraction with the Ca atom in type [Formula: see text], the CO 2 carbon atom forms a new chemical bond with oxygen of anorthite surface in type [Formula: see text]. In this group, the CO 2 is bent into [Formula: see text] shape with the O–C–O angle decreased and a significant elongation of the C–O bond length compared with the free CO 2 molecule. Mulliken charge population analyses were implemented to indicate charge transfer from the anorthite (001) surface to the CO 2 molecule. The partial density of states (PDOS) analysis of stable configurations further explains the strong interactions between CO 2 and anorthite (001) surface. The existence of H 2 O molecule performs a positive influence on the adsorption of CO 2 with significant decrease of the adsorption energy." @default.
• W2912237145 created "2019-02-21" @default.
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• W2912237145 date "2019-03-01" @default.
• W2912237145 modified "2023-09-22" @default.
• W2912237145 title "A periodic density functional theory study of adsorption of CO₂ on anorthite (001) surface and effect of water" @default.
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• W2912237145 doi "https://doi.org/10.1142/s021963361950010x" @default.
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