Abstract
The impact of carbon substrate-Ru nanoparticle interactions on benzene and hydrogen adsorption that is directly related to the performance in catalytic hydrogenation of benzene has been investigated by first-principles based calculations. The stability of Ru 13 nanoparticles is enhanced by the defective graphene substrate due to the hybridization between the dsp states of the Ru 13 particle with the sp 2 dangling bonds at the defect sites. The local curvature formed at the interface will also raise the Ru atomic diffusion barrier, and prohibit the particle sintering. The strong interfacial interaction results in the shift of averaged d-band center of the deposited Ru nanoparticle, from -1.41 eV for a freestanding Ru 13 particle, to -1.17 eV for the Ru/Graphene composites, and to -1.54 eV on mesocellular foam carbon. Accordingly, the adsorption energies of benzene are increased from -2.53 eV for the Ru/mesocellular foam carbon composites, to -2.62 eV on freestanding Ru 13 particles, to -2.74 eV on Ru/graphene composites. A similar change in hydrogen adsorption is also observed, and all these can be correlated to the shift of the d-band center of the nanoparticle. Thus, Ru nanoparticles graphene composites are expected to exhibit both high stability and superior catalytic performance in hydrogenation of arenes. © 2012 The Royal Society of Chemistry.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2288 |
| Journal | Nanoscale |
| Volume | 4 |
| Issue number | 7 |
| DOIs | |
| State | Published - 2012 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: This work was supported by the Special Academic Partner GCR Program from the King Abdullah University of Science and Technology. X.L. would also thank the Chinese Scholarship Council (2009606533), NSFC of China (20273012, and 21103015) and Fundamental Research Funds for the Central Universities (DUT11LK19) for financial support.
ASJC Scopus subject areas
- General Materials Science