Email this article Theoretical study on the adsorption of carbon dioxide on individual and alkali-metal doped MOF-5s
- Authors: Ha N.T.1, Lefedova O.V.2, Ha N.N.1
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Affiliations:
- Hanoi National University of Education
- Ivanovo State University of Chemistry and Technology
- Issue: Vol 90, No 1 (2016)
- Pages: 220-225
- Section: Physical Chemistry of Surface Phenomena
- URL: https://journals.rcsi.science/0036-0244/article/view/167455
- DOI: https://doi.org/10.1134/S0036024415120201
- ID: 167455
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Abstract
Density functional theory (DFT) calculations were performed to investigate the adsorption of carbon dioxide (CO2) on metal-organic framework (MOF-5) and alkali-metal (Li, K, Na) doped MOF-5s. The adsorption energy calculation showed that metal atom adsorption is exothermic in MOF-5 system. Moreover, alkali-metal doping can significantly improve the adsorption ability of carbon dioxide on MOF-5. The best influence is observed for Li-doping.
About the authors
Nguyen Thi Thu Ha
Hanoi National University of Education
Author for correspondence.
Email: hann@hnue.edu.vn
Viet Nam, Hanoi
O. V. Lefedova
Ivanovo State University of Chemistry and Technology
Email: hann@hnue.edu.vn
Russian Federation, Ivanovo
Nguyen Ngoc Ha
Hanoi National University of Education
Email: hann@hnue.edu.vn
Viet Nam, Hanoi
