Simulation of growth process of Pt-particles - first-principles calculations

Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

“…In this regard, it is necessary to understand the microstructure of Pt/C to analyze the interaction between the Pt atoms and the carbon surface, and to investigate the stability of Pt nano-particles on carbon materials. There are several theoretical efforts devoted to an improved understanding of the Pt-C interaction [10][11][12][13][14][15][26][27][28][29][30][31][32][33][34][35][36][37] . Kong et al, investigated the single Pt-atom adsorption on a carbon nanotubes (CNTs) and graphite nano-fibers (GNFs) 27 , and observed strong adsorption on atomic vacant sites or graphene edges.…”

“…Kong et al, investigated the single Pt-atom adsorption on a carbon nanotubes (CNTs) and graphite nano-fibers (GNFs) 27 , and observed strong adsorption on atomic vacant sites or graphene edges. Okazaki-Maeda and coworkers examined the interactions of a small Pt clusters and a Pt (111) surface with a graphene sheet using density functional calculations 15,29,30 . They found that the interaction between the Pt cluster and the graphene surface strongly depends on the shape and size of a cluster.…”

“…Howells and co-workers 40 investigated the influence of substrate defect sites on the morphology of Pt vapor deposited on the basal plane of HOPG by XPS and STM and indicated that the interaction between a Pt cluster and HOPG depends on the surface condition of HOPG. Density functional theory (DFT) has become an invaluable tool in studying the interaction between metal clusters and graphene at the atomic level [9][10][11][12][13][14][15] . However, when considering this type of interaction, the effect of dispersion forces becomes important, as for example in the adsorption of aromatic molecules on metal surfaces [41][42][43][44][45][46][47] .…”

“…The ZORA full electron approach with large basis set like QZ4P put limitation on in particular the number of heavy elements including in our systems. A successful route is also to use relativistic effective core potentials (pseudopotentials) [70][71][72] , where the relativistic effects are included in the effective potential, to study the relativistic effects for systems containing large numbers of heavy elements 14,15,30 . Polyaromatic hydrocarbons (PAH) have been demonstrated as a good substrate to stabilize the single Pt 47 and Co 73 atoms and considered as model structures for the adsorption of Pt dimers on graphene.…”

Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons

“…8 Graphene has also attracted great attention as a support material for transition metal clusters, [9][10][11][12][13][14][15][16][17] since it is sufficiently inert and does not change the physi-cal and chemical properties of the transition metal clusters by too much, but on the other hand it can stabilize the metal particles, increase the surface-tovolume ratio and therefore the catalytic activity of metal clusters. Transition metal (TM) clusters have been the subject of intense efforts to adapt them for a variety of promising applications in different areas of nanotechnology from heterogeneous catalysis [18][19][20][21] to nano-magnetic devices.…”