A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene

Figure 2

Calculations of structure of H₂ molecules (white color) on the graphene-based material surfaces (a) with H₂ perpendicular to graphene surface (V1); (b) with H₂ parallel along X axis to graphene surface (V2); (c) with H₂ perpendicular to Mo-doped graphene surface (M1); (d) with H₂ parallel along X axis to Mo-doped graphene surface (M2).

(a)

(b)

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(d)