Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters

A Theoretical Study of the Interaction of Hydrogen and Oxygen with Palladium or Gold Adsorbed on Pyridine‐Like Nitrogen‐Doped Graphene

“…Nitrogen doping has proved to be an effective way to adjust the properties of graphene and nanotubes and render their potential use for various applications. [14] Our calculations showed that the support has a significant influence on the electronic properties of palladium clusters and leads to three types of adsorption states for hydrogen. [2,[12][13] The decoration of palladium on nitrogen-doped graphene has been recently achieved and studied by Parambhath and co-workers; [2] they found that a maximum hydrogen capacity of 4.4 wt % can be achieved at 25 8C and 4 MPa.…”

“…For both cases (Pd and Au), the most stable site was above the vacancy (see Figure 1 b). [14,23] When the metal is absorbed onto the PNG, the metal is bound to the three nitrogen atoms, with small changes in the carbonÀnitrogen bond length. In fact, one experimental study indicated that the vacancies in graphene act as trapping centers for metal atoms.…”

Ultrasmall Palladium Nanoclusters Encapsulated in Porous Carbon Nanosheets for Oxygen Electroreduction in Alkaline Media

“…Figure S2 shows the corresponding nitrogen adsorption/desorption isotherm, and the specific surface area and average pore size of the as-prepared carbon nanosheets were calculated to be 1517.3 m 2 g À1 and 3.5 AE 0.4 nm, respectively. [38][39] In addition, high-resolution TEM studies ( Figure S3) showed well-defined lattice fringes of the Pd nanoclusters where the lattice spacing of 0.22 nm was consistent with the Pd(111) interplanar distance. Figure 1 depicts the representative TEM images of the Pd/CNS nanocomposites, where one can see that the nanoclusters were well dispersed without apparent agglomeration.…”

“…Statistical analysis based on more than 150 individual particles showed that the average diameter was 1.25 AE 0.39 nm for Pd/CNS-10 %, 1.31 AE 0.48 nm for Pd/CNS-15 %, 1.55 AE 0.55 nm for Pd/CNS-20 % and 1.60 AE 0.38 nm for Pd/CNS-25 %, all smaller than 2 nm. [38][39] In addition, high-resolution TEM studies ( Figure S3) showed well-defined lattice fringes of the Pd nanoclusters where the lattice spacing of 0.22 nm was consistent with the Pd(111) interplanar distance. [37] Further structural insights were obtained by XRD and XPS measurements.…”

Controllable hydrogen adsorption and desorption by strain modulation on Ti decorated defective graphene

“…For example, various defects such as boron doping [26e32], nitrogen doping [33,34] and vacancies [35e41] were introduced, since these defects form electron-deficient structures which increase the charge transfer from TM atoms to substrates and thus induce a stronger binding between TM atoms and substrates, preventing the TM atoms' clustering. In addition, the strain will destabilize the substrate and enhance the adsorption of TM atoms on the substrates.…”