Adsorption and Diffusion of 4d and 5d Transition Metal Adatoms on Graphene/Ru(0001) and the Implications for Cluster Nucleation

作者：Habenicht Bradley F; Teng Dieh; Semidey Flecha Lymarie; Sholl David S; Xu Ye^*

来源：Topics in Catalysis, 2014, 57(1-4): 69-79.

DOI：10.1007/s11244-013-0163-6

• DFT
• Diffusion
• Graphene
• Ru(0001)
• Nanoparticles

To explore the possibility of using the graphene moir, superstructure formed on Ru(0001) (g/Ru(0001)) as a template to self-assemble super-lattices of metal nanoparticles as model catalysts, it is desirable to know the minimum-energy adsorption sites, adsorption energies, and diffusion properties of small metal species on this surface. Toward that end, density functional theory calculations have been carried out to investigate the adsorption and diffusion of 18 4d (Y-Ag) and 5d (La-Au) transition metal adatoms on g/Ru(0001), using small surface models representing different regions of the g/Ru(0001) surface. For each adatom, adsorption is the strongest in the fcc region and the weakest in the mound region of the moir,. Diffusion within the fcc region is facile for most adatoms, but an additional barrier is imposed by the corrugation of the graphene moir, for traversing between neighboring fcc regions. Overall, the earlier 4d and 5d metal adatoms have stronger adsorption energies and higher diffusion barriers on g/Ru(0001) than the later ones. The results are then interpreted to provide a better understanding of the conditions necessary to achieve dense super-lattices of monodisperse metal clusters on g/Ru(0001).

• 出版日期2014-2