Open AccessUnderstanding carbon dioxide capture on metal–organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+
Author(s) -
Giane B. Damas,
Luciano T. Costa,
Rajeev Ahuja,
C. Moysés Araújo
Publication year - 2021
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0054874
Subject(s) - adsorption , carbon dioxide , metal organic framework , metal , unpaired electron , chemistry , carbon fibers , chemical physics , materials science , inorganic chemistry , computational chemistry , molecule , organic chemistry , composite number , composite material
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