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Hydrogen Adsorption on the Vertical Heterostructures of Graphene and Two-Dimensional Electrides: A First-Principles
1College of Energy, Soochow Institute for Energy and Materials Innovations, and Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province, Soochow University, Suzhou 215006, China.
Abstract:
Synergetic effects in two-dimensional heterostructures have attracted considerable attention in the field of catalysis. Herein, we present a first-principles study of hydrogen adsorption on the vertical heterostructures of graphene and electride (Ca2N or Y2C) monolayers. Density functional theory calculations revealed that a substantial charge transfer from the electride layers to the graphene facilitated hydrogen adsorption onto the graphene. The graphene/Ca2N and graphene/Y2C 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.
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