Loading...
Please wait, while we are loading the content...
Similar Documents
Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Peköz, Rengin Donadio, Davide |
| Copyright Year | 2016 |
| Abstract | The adsorption of phenol and phenoxy on the (111) surface of Au and Pt has been investigated by density functional theory calculations with the conventional PBE functional and three different non-local van der Waals (vdW) exchange and correlation functionals. It is found that both phenol and phenoxy on Au(111) are physisorbed. In contrast, phenol on Pt(111) presents an adsorption energy profile with a stable chemisorption state and a weakly metastable physisorbed precursor. While the use of vdW functionals is essential to determine the correct binding energy of both chemisorption and physisorption states, the relative stability and existence of an energy barrier between them depend on the semi-local approximations in the functionals. The first dissociation mechanism of phenol, yielding phenoxy and atomic hydrogen, has been also investigated, and the reaction and activation energies of the resulting phenoxy on the flat surfaces of Au and Pt were discussed. |
| Starting Page | 104701 |
| Ending Page | 104701 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.4962236 |
| Alternate Webpage(s) | https://cloudfront.escholarship.org/dist/prd/content/qt2kh206rw/qt2kh206rw.pdf |
| PubMed reference number | 27634269 |
| Alternate Webpage(s) | https://doi.org/10.1063/1.4962236 |
| Journal | Medline |
| Volume Number | 145 |
| Issue Number | 10 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
