| AVS 61st International Symposium & Exhibition | |
| 2D Materials Focus Topic | Tuesday Sessions |
| Session 2D+AS+BI+PS+SS-TuM |
| Session: | 2D Materials: Surface Chemistry, Functionalization, Bio and Sensor Applications |
| Presenter: | Takat B. Rawal, University of Central Florida |
| Authors: | T.B. Rawal, University of Central Florida D.T. Le, University of Central Florida T.S. Rahman, University of Central Florida |
| Correspondent: | Click to Email |
We will present results of density functional theory based calculations of the geometric and electronic structure of several types of sub-nanometer sized transition metal nanoparticles (TMNPs) on pristine and defect-laden single-layer MoS2. We will show that among the investigated TMNPs (Cu, Ag, Au), Cu nanoparticles bind strongest to pristine MoS2 while Au and Ag nanoparticles bind with similar, weaker strengths. The presence of the vacancy defect on MoS2 enhances significantly the binding strength of Cu nanoparticles, while it has very little effect on the binding strength of Au NPs. More interestingly, the amounts of charge transfer from TMNPs to MoS2 vary following the order of the bind energies of TMNPs on MoS2. Additionally, the shape of the nanoparticles also has an impact on the binding characteristics. Of particular interest is the role of the substrate on the catalytic properties of the TMNP and conversely that of the TMNP on the defect-laden MoS2 single layer. In this regard we will examine in detail the reactivity of the atoms at the TMNP/MoS2 interface in reactions such as CO oxidation and methanol decomposition and compare them to that of similar nanoparticles when supported on titania.
Work supported in part by DOE Grant No. DE-FG02-07ER15842