| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384099 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠Ca's 3d orbitals can be utilized for H2 fixation through the Kubas interaction. ⺠On defective graphenes, the adsorbed Ca sites stabilize the 3d orbitals. ⺠DFT leads to overestimation of the Kubas interaction between H2 and the 4s state.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Janghwan Cha, Cheol Ho Choi, Noejung Park,