Effects of strain on PdZn(1 0 0) for methoxide decomposition : A DFT study
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 296-301 |
| Journal / Publication | Journal of Molecular Catalysis A: Chemical |
| Volume | 393 |
| Publication status | Published - 1 Nov 2014 |
| Externally published | Yes |
Link(s)
Abstract
Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH 3 and CH2O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. © 2014 Elsevier B.V.
Research Area(s)
- Decomposition, DFT, Methanol, PdZn, Strain
Bibliographic Note
Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
Citation Format(s)
Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study. / Li, Xiang; Lim, Rern Jern; Lee, Jong Min et al.
In: Journal of Molecular Catalysis A: Chemical, Vol. 393, 01.11.2014, p. 296-301.
In: Journal of Molecular Catalysis A: Chemical, Vol. 393, 01.11.2014, p. 296-301.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
