Enviar artigo por via de e-mail Theoretical study on the adsorption of carbon dioxide on individual and alkali-metal doped MOF-5s
- Autores: Ha N.T.1, Lefedova O.V.2, Ha N.N.1
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Afiliações:
- Hanoi National University of Education
- Ivanovo State University of Chemistry and Technology
- Edição: Volume 90, Nº 1 (2016)
- Páginas: 220-225
- Seção: 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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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.
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Sobre autores
Nguyen Ha
Hanoi National University of Education
Autor responsável pela correspondência
Email: hann@hnue.edu.vn
Vietnã, Hanoi
O. Lefedova
Ivanovo State University of Chemistry and Technology
Email: hann@hnue.edu.vn
Rússia, Ivanovo
Nguyen Ha
Hanoi National University of Education
Email: hann@hnue.edu.vn
Vietnã, Hanoi
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