Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
نویسندگان
چکیده
• Selective removal of H 2 S and CO is essential in natural gas sweetening. Four azole based protic ionic liquids were studied. Density functional theory molecular dynamics simulations performed to understand absorption phenomenon. binds the nitrogen anion form a C-N bond, whereas generates an HS - anion. MD results indicate that [1,2,4-triaz] better compared [1,2,3-triaz] To achieve efficient carbon capture, utilization, storage, it necessary separate from atmosphere. In attempt move towards selective separation , some us have shown (ILs) can be efficiently used CH 4 O. present work, we perform Functional Theory Molecular for four different ILs: [DBNH][1,2,3-triaz], [DBNH][1,2,4-triaz], [DBUH][1,2,3-triaz] [DBUH][1,2,4-triaz]. DFT calculations unveiled additional character with respect . Whereas anionic moiety IL forming new transfers proton one atoms consequent generation Radial distribution function analysis shows presence hydrogen bonds between cation neat ILs as well gases. Hydrogen bond higher number also show these stronger interaction Overall, our study confirms usage studied capture S.
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ژورنال
عنوان ژورنال: Journal of Molecular Liquids
سال: 2022
ISSN: ['0167-7322', '1873-3166']
DOI: https://doi.org/10.1016/j.molliq.2022.120558