Density Functional Theory Investigation of the NiO@Graphene Composite as a Urea Oxidation Catalyst in the Alkaline Electrolyte
Shun Lu, Matthew Hummel, Shuai Kang, Rajesh Pathak, Wei He, Xueqiang Qi, Zhengrong Gu
Abstract
in the rate-determining step. Electronic density difference and the d band center diagram further confirmed that the Ni(III) species is the most favorable site for urea oxidation while facilitating charge transfer between urea and NiO@Graphene. Moreover, graphene provides a large surface for the incorporation of NiO nanoparticles, enhancing the electron transfer between NiOOH and graphene and promoting the mass transport in the alkaline electrolyte. Notably, this work provides theoretical guidance for the electrochemical urea oxidation work.
Topics & Concepts
GrapheneUreaAdsorptionInorganic chemistryNon-blocking I/OCatalysisMaterials scienceChemical engineeringElectrolysisDesorptionComposite numberElectrolyteElectrochemistryChemistryNanotechnologyElectrodeOrganic chemistryComposite materialPhysical chemistryEngineeringAdvanced Photocatalysis TechniquesElectrocatalysts for Energy ConversionSupercapacitor Materials and Fabrication