来源：Physical Chemistry Chemical Physics, 2016, 18(43): 29709-29720.
DOI：10.1039/c6cp04650a
摘要
Ab initio and DFT studies on CO2 interacting with different tautomers and isomers of triazole (TZ) are carried out to understand the adsorption mechanism, site selectivity and their mutual preferential attracting sites.
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