Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2.

Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe³⁺, Al³⁺, and Cu².

Damas, Giane B; Costa, Luciano T; Ahuja, Rajeev; Araujo, C Moyses.

Afiliação

Damas GB; Materials Theory Division, Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden.
Costa LT; MolMod-CS- Department of Physical-Chemistry, Campus Valonguinho, Institute of Chemistry, Fluminense Federal University, Niterói, Rio de Janeiro, Brazil.
Ahuja R; Materials Theory Division, Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden.
Araujo CM; Materials Theory Division, Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden.

J Chem Phys ; 155(2): 024701, 2021 Jul 14.

Article em En | MEDLINE | ID: mdl-34266252

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article