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

Anchoring Pd nanoclusters onto pristine and functionalized single-wall carbon nanotubes: A combined DFT and experimental study

“…it was reduced to 0.92 and 0.54 eV for Pd 4 /SWCNT pristine and Pd 4 /SWCNT func , respectively). A similar extent of partial charge transfer, about 0.57-0.60 eV, was observed in both cases, which can be ascribed to the electronic reorganization caused by the interaction of the SWCNT and a high work function metal such as Pd [48,49]. That is, the presence of the 4d electrons of Pd in the antibonding orbitals of the nanotube leads to an enhancement of the electron density in the nanotube, and, consequently, a smaller energy gap [50].…”

Electrophoretic deposition of Au NPs on CNT networks for sensitive NO<sub>2</sub> detection

“…In particular, the functionalization with metal nanoparticles (NPs) can lead to highly sensitive and selective gas sensors thanks to the extraordinary catalytic properties of the metal NPs (Feldheim and Foss, 2002), as already suggested by several experimental (Khalap et al, 2010), theoretical (Pannopard et al, 2009) and combined (Kauffman et al, 2010) works. Leghrib et al (2010) reported on multi-walled carbon nanotubes (MWCNTs) decorated with different metal NPs, e.g.…”

“…In fact, the structural defects, such as topological defects and vacancies in CNTs, always existed in most of the CNTs. Studies (Kim et al, 2007;Pannopard et al, 2009) have indicated that the transition metal has a rich d-electron and empty orbit, and the small gas molecule can bond strongly to the metal when adsorbed on the surface. As previously reported (Kim et al, 2007;Zhang et al, 2014), when metal nanoparticles are deposited on the perfect surface of a nanotube or away from the surface defects, the interaction between the metal and the nanotube is weak; on the other hand, when the metal is adsorbed on the point defect site of the nanotube surface, the structure becomes stable.…”

Structures, Energetics and Reaction Mechanisms of Nitrous Oxide on Transition‐Metal‐Doped and ‐Undoped Single‐Wall Carbon Nanotubes

“…The metal atoms prefer to adsorb on a vacancy site with high stability, a process that resembles conventional doping. [14,23] We employed the Sc-, Ti-and V-doped and undoped armchair (5,5)SWCNTs as catalysts for studying N 2 O decomposition. SWCNTs were modeled by applying periodic boundary conditions to simulate infinite tubes.…”

“…As a matter of course, deposited metals can promote the electron transfers between CNTs and the attacked molecules. [14] Many theoretical studies on the reactions of N 2 O with transition metal atoms infer that the reactions with Sc, Ti and V producing metal oxides and N 2 molecules proceed over low energy barriers (below 2 kcal mol…”