First-principles study of hydrogen adsorption in metal-doped COF-10

Covalent organic frameworks (COFs), due to their low-density, high-porosity, and high-stability, have promising applications in gas storage. In this study we have explored the potential of COFs doped with Li and Ca metal atoms for storing hydrogen under ambient thermodynamic conditions. Using densit...

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Bibliographic Details
Published in:The Journal of chemical physics 2010-10, Vol.133 (15), p.154706-154706-6
Main Authors: Wu, Miao Miao, Wang, Qian, Sun, Qiang, Jena, Puru, Kawazoe, Yoshiyuki
Format: Article
Language:English
Subjects:
ADSORPTION
ATOMS
BINDING ENERGY
CALCULATION METHODS
CHARGE EXCHANGE
DENSITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELEMENTS
ENERGY
HYDROGEN
HYDROGEN STORAGE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
MATERIALS
MATERIALS SCIENCE
METALS
MOLECULES
NONMETALS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POROSITY
POTENTIALS
SORPTION
STABILITY
STORAGE
SUBSTRATES
VARIATIONAL METHODS
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Summary:Covalent organic frameworks (COFs), due to their low-density, high-porosity, and high-stability, have promising applications in gas storage. In this study we have explored the potential of COFs doped with Li and Ca metal atoms for storing hydrogen under ambient thermodynamic conditions. Using density functional theory we have performed detailed calculations of the sites Li and Ca atoms occupy in COF-10 and their interaction with hydrogen molecules. The binding energy of Li atom on COF-10 substrate is found to be about 1.0 eV and each Li atom can adsorb up to three H 2 molecules. However, at high concentration, Li atoms cluster and, consequently, their hydrogen storage capacity is reduced due to steric hindrance between H 2 molecules. On the other hand, due to charge transfer from Li to the substrate, O sites provide additional enhancement for hydrogen adsorption. With increasing concentration of doped metal atoms, the COF-10 substrate provides an additional platform for storing hydrogen. Similar conclusions are reached for Ca doped COF-10.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3503654