Hydrogen Adsorption on the Vertical Heterostructures of Graphene and Two-Dimensional Electrides: A First-Principles Study
Hexiang Wang, Jin‐Ho Choi
Abstract
C heterostructures possess adsorption free energies of 0.73 and 0.51 eV, respectively, much lower than that of the pristine graphene (1.9 eV). Moreover, doping graphene with N can further reduce the adsorption free energy of the heterostructures down to 0.29 eV, close to the optimal zero value. These results suggest that heterostructure formation activates graphene for hydrogen-evolution reactions, providing an innovative and promising strategy for hydrogen production.
Topics & Concepts
GrapheneHeterojunctionAdsorptionMaterials scienceHydrogenDensity functional theoryChemical physicsNanotechnologyMonolayerDopingChemical engineeringComputational chemistryChemistryOptoelectronicsPhysical chemistryOrganic chemistryEngineeringAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionAdvancements in Battery Materials