Research Article
Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations
Table 2
Adsorption parameters of SF6 and its substitute gas decomposition products on the surface of intrinsic graphene and Mo-doped T-site graphene.
| | Models | △Eads (eV) | d (Å) | Bond length (Å) |
| | Graphene/(H2S) | −0.617 | 2.881 | 1.355 (S-H1)
1.356 (S-H2) | | Mo-Graphene/(H2S) | −0.986 | 2.403 | 1.372 (S-H1)
1.374 (S-H2) | | Graphene/(SO2) | −0.302 | 3.439 | 1.482 (S-O1)
1.479 (S-O2) | | Mo-Graphene/(SO2) | −0.653 | 2.176 | 3.639 (S-O1)
1.529 (S-O2) | | Graphene/(CF4) | −0.409 | 3.576 | 1.341 (C-F1)
1.340 (C-F1) | | Mo-Graphene/(CF4) | −0.421 | 2.629 | 1.543 (C-F1)
1.542 (C-F2) | | Graphene/(SO2F2) | −0.472 | 3.597 | 1.611 (S-F1)
1.609 (S-F2)
1.440 (S-O1)
1.441 (S-O2) | | Mo-Graphene/(SO2F2) | −1.653 | 2.035 | 3.431 (S-F1)
2.969 (S-F2)
1.497 (S-O1)
1.597 (S-O2) |
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