Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Ultrafast self-heating synthesis of robust heterogeneous nanocarbides for high current density hydrogen evolution reaction

Fig. 5

a Adsorption structures of hydrogen on the Mo2C (100), MoC (111) surfaces, and Mo2C (100)/MoC (111) heterostructure, in which the adsorption sites of hydrogen are shown in the yellow dotted circle. The cyan, brown, red and white spheres present the Mo, C, O, and H atoms, respectively (B: bridge site; T: top site; H: hollow site). b Free energy diagram of the HER for different adsorption sites on Mo2C (100), MoC (111), and Mo2C (100)/MoC (111) heterostructure. c Charge density difference of graphene/Mo2C (001) and graphene/MoC (111) heterostructure. The cyan and yellow regions represent charge depletion and accumulation, respectively, and the isosurface value is 0.005 e/Bohr3.

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