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

Cited 12 time in webofscience Cited 0 time in scopus
  • Hit : 497
  • Download : 0
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)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 12 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0