Interaction between a single Pt atom and a carbon nanotube studied by density functional theory

Abstract

Using density functional theory with the generalized gradient approximation, we have studied the interaction between a single Pt atom and a carbon nanotube. The bridge adsorption site on the outer wall of nanotube is favorable. The curvature affects the binding strength. Compared to the larger nanotube, Pt could bind stronger to the outer wall of a small radius nanotube. For zigzag nanotube, the most stable site on the outer wall is the bridge site with the underlying CC bond being parallel to the axis of the nanotube, while for the armchair nanotube it is the bridge site with the underlying CC bond being tilted to the axis of the nanotube. The energy in average differs by ϳ1.5 eV for adsorbing on both sidewalls of small radius nanotube, while it decreases much for the larger nanotube. Either by penetrating the wall or by substituting one C atom on the wall, the Pt atom is found to be hard to diffuse from the outside to the inside. The studied charge density suggests the weak covalentlike bonding between Pt and C atoms.

Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis

“…Fig. 1d shows the energetically most favorable conformation with Pt residing above the C2-C3 bond [34][35] with a Pt-C distance of 2.05 Å . The geometry of the tube is changed due to strong Pt-CNT interaction causing nonidentical diameters with 6.48 Å and 6.29 Å of the longest and the shortest ones, respectively.…”

Single Atom Catalysts on Carbon‐Based Materials

“…The trends for diffusion energy barriers follow the adsorption energy trends as shown on Figure . Interestingly, in the case of platinum or aluminium atom adsorption on CNT, a significant curvature effect was reported ,. For Pt, the adsorption energy was stronger on the outer wall than on the inner ones, and this adsorption energy increases when the tube diameter decreases.…”

A Molecular View of Adsorption on Nanostructured Carbon Materials

“…Chen et al reported the interaction of Pt adatom on CNT with several radii. 371 The authors observed a decrease of the binding energies for larger CNTs and also a change on the binding geometry. Similar observation were reported by Menon et al, who studied the interaction of Ni on graphite, and (5,5) and (10,10) CNTs.…”