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

Journal Article · Thu Oct 21 00:00:00 EDT 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3503654· OSTI ID:21559936

Miaomiao, Wu; Qiang, Sun ^[1]; Qian, Wang; Jena, Puru ^[2]; Kawazoe, Yoshiyuki ^[3]

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1. Department of Advanced Materials and Nanotechnology and Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)
2. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States)
3. Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan)

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{sub 2} molecules. However, at high concentration, Li atoms cluster and, consequently, their hydrogen storage capacity is reduced due to steric hindrance between H{sub 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.

• OSTI ID: 21559936
• Journal Information: Journal of Chemical Physics, Vol. 133, Issue 15; Other Information: DOI: 10.1063/1.3503654; (c) 2010 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
ADSORPTION
ATOMS
BINDING ENERGY
CHARGE EXCHANGE
DENSITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
HYDROGEN
HYDROGEN STORAGE
INTERACTIONS
METALS
MOLECULES
ORGANIC COMPOUNDS
POROSITY
POTENTIALS
STABILITY
SUBSTRATES
CALCULATION METHODS
ELEMENTS
ENERGY
MATERIALS
NONMETALS
PHYSICAL PROPERTIES
SORPTION
STORAGE
VARIATIONAL METHODS