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

Abstract

The interaction of H2 and O2 molecules in the presence of nitrogen-doped graphene decorated with either a palladium or gold atom was investigated by using density functional theory. It was found that two hydrogen molecules were adsorbed on the palladium atom. The interaction of these adsorbed hydrogen molecules with two oxygen molecules generates two hydrogen peroxide molecules first through a Eley-Rideal mechanism and then through a Langmuir-Hinshelwood mechanism. The barrier energies for this reaction were small; therefore, we expect that this process may occur spontaneously at room temperature. In the case of gold, a single hydrogen molecule is adsorbed and dissociated on the metal atom. The interaction of the dissociated hydrogen molecule on the surface with one oxygen molecule generates a water molecule. The competitive adsorption between oxygen and hydrogen molecules slightly favors oxygen adsorption.

Cu0and Pd0loaded Organo-Bentonites as Sponge-like Matrices for Hydrogen Reversible Capture at Ambient Conditions

“…0.12), or others, which are expected to display relatively high specific surface areas. However, these SAF values still remain, by far, higher than the predicted stoichiometry for a H 2 ‐Pd chemical dissociative interaction of two hydrogen molecules per palladium atom, and provide evidence of purely physical condensation of hydrogen in the entanglement of the dendritic branches around MNPs. These unprecedented performances were achieved at ambient temperature and pressure, unlike many attempts reported in the literature, and without inducing irreversible changes in the chemical structure of MNPs after hydrogen adsorption.…”

“…However, these SAF values still remain, by far, higher than the predicted stoichiometry for a H 2 ‐Pd chemical dissociative interaction of two hydrogen molecules per palladium atom, and provide evidence of purely physical condensation of hydrogen in the entanglement of the dendritic branches around MNPs. These unprecedented performances were achieved at ambient temperature and pressure, unlike many attempts reported in the literature, and without inducing irreversible changes in the chemical structure of MNPs after hydrogen adsorption. [49] These results are of great importance, and allow envisaging promising prospects for hydrogen storage without energy and safety constraints on hybrid matrices containing dendrimers with highly efficient metal sequestrating and stabilizing abilities.…”

Stability and Core-Level Signature of Nitrogen Dopants in Carbonaceous Materials

“…Aza-pyrrolic nitrogen, which is considered to be the same as pyrrolic nitrogen in several recent theoretical papers, [39][40][41] should have N 1s binding energies at 398.7 eV according to our prediction.…”

“…Besides the three, one other possibility is aza-pyrrolic, which has been examined in several recent computational studies. [39][40][41] Our goal was to compare the relative stability of these four types of nitrogen groups, so we designed many model compounds for each type, as shown in Figure 1.…”

Environmental separation and enrichment of gold and palladium ions by amino-modified three-dimensional graphene

“…However, in the related literatures, 5,[31][32][33] few studies are available on the application of carbon nanomaterials in the adsorption of precious metals. In particular, the use of 3DG materials for the simultaneous adsorption of two precious metals has not yet been reported.…”