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Modelling free and oxide-supported nanoalloy catalysts: comparison of bulk-immiscible Pd-Ir and Au-Rh systems and influence of a TiO2 support.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Demiroglu, Ilker Fan, Tian-E. Yuan, Jun Liu, Tun-Dong Piccolo, Laurent Johnston, Roy L. |
| Copyright Year | 2018 |
| Abstract | The relative stabilities of different chemical arrangements of Pd-Ir and Au-Rh nanoalloys (and their pure metal equivalents) are studied, for a range of compositions, for fcc truncated octahedral 38- and 79-atom nanoparticles (NPs). For the 38-atom NPs, comparisons are made of pure and alloy NPs supported on a TiO2(110) slab. The relative energies of different chemical arrangements are found to be similar for Pd-Ir and Au-Rh nanoalloys, and depend on the cohesive and surface energies of the component metals. For supported nanoalloys on TiO2, the interaction with the surface is greater for Ir (Rh) than Pd (Au): most of the pure NPs and nanoalloys preferentially bind to the TiO2 surface in an edge-on configuration. When Au-Rh nanoalloys are bound to the surface through Au, the surface binding strength is lower than for the pure Au NP, while the Pd-surface interaction is found to be greater for Pd-Ir nanoalloys than for the pure Pd NP. However, alloying leads to very little difference in Ir-surface and Rh-surface binding strength. Comparing the relative stabilities of the TiO2-supported NPs, the results for Pd-Ir and Au-Rh nanoalloys are the same: supported Janus NPs, whose Ir (Rh) atoms bind to the TiO2 surface, bind most strongly to the surface, becoming closer in energy to the core-shell configurations (Ir@Pd and Rh@Au) which are favoured for the free particles. |
| Starting Page | 53 |
| Ending Page | 66 |
| Page Count | 14 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/c7fd00213k |
| PubMed reference number | 29796531 |
| Journal | Medline |
| Volume Number | 208 |
| Alternate Webpage(s) | http://pubs.rsc.org/en/content/articlepdf/2018/fd/c7fd00213k?page=search |
| Alternate Webpage(s) | http://pubs.rsc.org/en/content/articlepdf/2018/fd/c7fd00213k |
| Alternate Webpage(s) | http://eprints.whiterose.ac.uk/126720/1/Demiroglu2018_C7FD00213K.pdf |
| Journal | Faraday discussions |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
