Generation of hydrogen peroxide on a pyridine-like nitrogen-nickel doped graphene surface

Abstract

Density functional theory and molecular dynamics were used to study the generation of hydrogen peroxide around a nickel atom anchored on a pyridine-like nitrogen-doped graphene (PNG) layer. First, we found that two hydrogen molecules are adsorbed around the nickel atom, with adsorption energy 0.95 eV/molecule. Then we studied the interaction of oxygen molecules with this system at atmospheric pressure and 300 K. It is found that two hydrogen peroxide molecules are formed. However, at 700 K, one hydrogen peroxide molecule, and one water molecule are desorbed. One oxygen atom stays bound to the nickel atom.

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

“…In relation to catalytic reactions, an alternative route to the conventional technology of the formation of hydrogen peroxide, which avoids the use of anthraquinone, [15] is the direct reaction between molecular hydrogen and oxygen in the presence of a catalyst. [16] Most of the catalysts used for the direct synthesis of H 2 O 2 are prepared from palladium or gold supported on a variety of substrates such as alumina, silica, and carbon. [17] However, the use of N-functionalized carbon nanotubes or graphene as a support can lead to an increase in the yield of H 2 O 2 .…”