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

Nanostructured Carbon–Metal Oxide Hybrids as Amphiphilic Emulsion Catalysts

“…Based on the calculation, the binding energy on the step sites is 1.36 eV higher than that on the terrace sites of MWCNTs. This demonstrates the preferential adsorption of Pd nanoclusters on oxidized defects of MWCNTs, which is consistent with our previous study on SWCNTs [44] and the experimental results of this study.…”

“…It appears that the oxidation of MWCNT-Al 2 O 3 with nitric acid has created a high number of oxidized defects on the nanotubes, as demonstrated by the Raman and XPS results ( Figure 3 and 4), which, according to the DFT calculations, enhance the interaction and favor the dispersion of the Pd clusters. [44] The non-oxidized MWCNT-Al 2 O 3 resulted in a Pd cluster dispersion that was not as good as that observed with the oxidized ones, but was still better than those obtained on SWCNT-SiO 2 and "onion-like" carbon-SiO 2 nanohybrids.…”

“…In a recent study, [44] we used ONIOM (DFT:MM) calculations to show that the binding energy of Pd clusters was significantly enhanced when the SWCNT surface was oxygen functionalized, compared to that on a pristine SWCNT surface. The electronic interaction of Pd atoms with oxygen at the defect sites resulted in stronger bonding (4.6 eV in comparison with 2.6 eV).…”

A Molecular View of Adsorption on Nanostructured Carbon Materials

“…The combination of experimental measurements and DFT calculations of binding energies suggests that the Pd nanoclusters are much more effectively anchored on functionalized SWCNT than on the pristine one. 414 The modification of the electronic structure caused by the presence of oxygen atoms is responsible for the enhanced adsorption energy, and leads to the formation of Pd-O bonds on the functionalized SWCNT.…”

Catalytic hydroprocessing of lignin β-O-4 ether bond model compound phenethyl phenyl ether over ruthenium catalysts

“…On one hand, activated carbon is a porous material with high surface area that contains a significant number of oxygenated functional groups (e.g., -OH, -COOH, -COC, and CHO) with distinct acidity that are formed after activation treatments (e.g., steaming, acid washing, and oxidation). These functionalities can effectively coordinate metal complexes during catalyst synthesis, which leads to the stabilization of small metal clusters upon thermal treatment under reducing conditions [31][32][33][34]. On the other hand, gamma alumina has a smaller surface area, and the interaction with noble metal clusters is primarily due to charge transfer at the metal-support interface, in which free electrons of elemental Al are attracted to the metal [35,36].…”