Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N<sub>2</sub> reduction reactions: a DFT study
Pingping Liu, Cheng Fu, Yafei Li, Hai‐Yan Wei
Abstract
@555-777 graphene. In particular, the removal of produced ammonia from the catalyst surface is a rapid process with a free energy change of less than 0.50 eV. Our study provides a useful guideline for further developing highly effective SACs based on defective graphene for electrochemical reduction reactions.
Topics & Concepts
GrapheneReduction (mathematics)Density functional theoryChemistryElectrocatalystOxygen reduction reactionMaterials scienceComputational chemistryChemical physicsNanotechnologyElectrochemistryPhysical chemistryElectrodeGeometryMathematicsAmmonia Synthesis and Nitrogen ReductionHydrogen Storage and MaterialsAdvanced Photocatalysis Techniques