| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394959 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠DFT study on interaction between hydrogen and palladium. ⺠Two threefold sites are most preferentially adsorbed. ⺠Buckling effect gets the lowest value at 1.00 ML coverage but the highest value at 1.50 ML coverage. ⺠PDOS research shows d electron density splitting. ⺠d Band center decreases with coverage increases.
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Authors
X.Q. Qi, Z.D. Wei, L. Li, M.B. Ji, L.L. Li, Q. Zhang, M.R. Xia, S.G. Chen, L.J. Yang,