First-principles study of palladium atom adsorption on the boron- or nitrogen-doped carbon nanotubes

A highly active and stable Pd/B-doped carbon catalyst for the hydrogenation of 4-carboxybenzaldehyde

“…It is obvious that doping of B into the carbon framework is more effective than N-doping to enhance the interaction between Pd nanoparticles and the supports and thus to alleviate the leaching of Pd. This is in accordance with the previous theoretically predicted results [16,[23][24][25] .…”

“…Acharya et al reported that the d band center of Pt or Ru on the B-doped graphene was closest to the Fermi energy, compared to the undoped one and N-doped one, resulting in the strongest interaction between Pt or Ru and the support [23] . Other theoretical studies also predicted that the binding strength of Pd atoms to B-doped carbon supports was stronger than that on the N-doped ones due to the stronger interaction between their electron orbitals [24,25] . This could reduce the migration and hinder the aggregation of Pd particles on BC support during the catalyst preparation process.…”

Ultrafinely dispersed Pd nanoparticles on a CN@MgO hybrid as a bifunctional catalyst for upgrading bioderived compounds

“…[25][26][27] The presence of doped nitrogen heteroatoms on carbon supports has been shown to stabilize noble metal (e.g. Pd, Pt) NPs due to the activation of neighboring carbon atoms caused by the electron affinity of nitrogen, 28,29 which is rather beneficial for heterogeneous catalysts. 30 Recently, much of our work has focussed on developing N-containing carbon supported catalysts, and satisfying results were obtained.…”

One-dimensional nitrogen-containing carbon nanostructures

“…Hence, a good communication between theoreticians and experimentalists is absolutely necessary to resolve an important question of improved ORR activity of 1-D NCNSs.As the functionalization of NCNSs by metals is rather important for practical applications, there are a number of theoretical studies covering this area. Adsorption of Al[606], Pd[607], Pt[608,609] was investigated. Also, systematic studies of transition metals adsorption on SWNCNTs are available[610][611][612].…”