Theoretical study on the adsorption of carbon dioxide on individual and alkali-metal doped MOF-5s

Nguyen Thi Thu Ha; O. V. Lefedova; Nguyen Ngoc Ha

doi:10.1134/S0036024415120201

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
Affiliations:
1. Hanoi National University of Education
2. Ivanovo State University of Chemistry and Technology
Issue: Vol 90, No 1 (2016)
Pages: 220-225
Section: Physical Chemistry of Surface Phenomena
URL: https://bakhtiniada.ru/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.