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Density functional theory study of O–H and C–H bond scission of methanol catalyzed by a chemisorbed oxygen layer on Cu(111)
| Content Provider | Semantic Scholar |
|---|---|
| Author | Li, Jonathan Zhou, Guangwen |
| Copyright Year | 2016 |
| Abstract | Abstract Using the density-functional theory within the generalized gradient approximation, we have studied the partial oxidation of methanol on a Cu(111) surface covered with a chemisorbed oxygen layer that resembles a Cu 2 O layer. Adsorption energies and geometries were computed for methanol, methoxy, hydroxymethyl and formaldehyde on both clean Cu(111) and Cu 2 O/Cu(111) and electronic structures were computed for the reaction intermediates on Cu 2 O/Cu(111). We also calculated the energy barrier for partial oxidation of methanol to formaldehyde on Cu 2 O/Cu(111). These results show that the Cu 2 O monolayer slightly lowers the stability of each of the surface adsorbates and the oxygen strongly promotes hydrogen dissociation by lowering the energy barrier of methanol decomposition and causing the spontaneous dissociation of methanol into methoxy. |
| Starting Page | 288 |
| Ending Page | 297 |
| Page Count | 10 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.susc.2015.11.012 |
| Alternate Webpage(s) | http://ws.binghamton.edu/me/Zhou/Zhou-publications/Surface%20Science%20DFT%20Methanol%20oxidation.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.susc.2015.11.012 |
| Volume Number | 646 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
