Density Functional Theory Investigation of the NiO@Graphene Composite as a Urea Oxidation Catalyst in the Alkaline Electrolyte.

ABSTRACT: Developing efficient and low-cost urea oxidation reaction (UOR) catalysts is a promising but still challenging task for environment and energy conversion technologies such as wastewater remediation and urea electrolysis. In this work, NiO nanoparticles that incorporated graphene as the NiO@Graphene composite were constructed to study the UOR process in terms of density functional theory. The single-atom model, which differed from the previous heterojunction model, was employed for the adsorption/desorption of urea and CO₂ in the alkaline media. As demonstrated from the calculated results, NiO@Graphene prefers to adsorb the hydroxyl group than urea in the initial stage due to the stronger adsorption energy of the hydroxyl group. After NiOOH@Graphene was formed in the alkaline ele

SUBMITTER: Lu S 

PROVIDER: S-EPMC8260271 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature