Origin of Enhanced Dihydrogen-Metal Interaction in Carboxylate Bridged Cu(2)-Paddle-Wheel Frameworks

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The experimentally observed enhancement of hydrogen adsorption in Cu-2-tetracarboxylate paddle-wheel frameworks is investigated by ab initio density-functional theory calculations. We reveal that the puzzling enhancement is due to the effective orbital coupling between the occupied H-2 sigma and the unoccupied Cu 4s-derived states. The nontrivial dihydrogen-metal sigma-s interaction is enabled by a strong localization of the Cu 4s orbital after hybridizing with the neighboring oxygen 2p orbitals. Based on this understanding, we predict that the dihydrogen-metal interaction can be further increased by alloying Cu with s-orbital element Zn or Mg.
Publisher
AMER PHYSICAL SOC
Issue Date
2010-12
Language
English
Article Type
Article
Keywords

ORGANIC FRAMEWORKS; HYDROGEN STORAGE; SITES; COORDINATION; ADSORPTION

Citation

PHYSICAL REVIEW LETTERS, v.105, no.23

ISSN
0031-9007
DOI
10.1103/PhysRevLett.105.236105
URI
http://hdl.handle.net/10203/96553
Appears in Collection
NT-Journal Papers(저널논문)
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