Research Article
First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface
Table 3
Structural parameters O atom adsorption on the Mo (110) surface.
| | Site | Eads (eV) | dO-Mo (Å) | h (Å) | Δd12/d0 (%) | Δd23/d0 (%) | z1 (Å) | z2 (Å) |
| | MoO (H, μ1-O) | −7.71 | 2.025 | 1.189 | −1.8 | 0.67 | 0.164 | 0.099 | | MoO (L, μ1-O) | −7.57 | 1.991 | 1.200 | −1.8 | 0.71 | 0.085 | 0.109 | | MoO (S, μ1-O) | −7.02 | 1.960 | 1.464 | −2.7 | 0.73 | 0.178 | 0.006 | | MoO (T, η1-O) | −6.32 | 1.734 | 2.100 | −1.4 | 0.51 | 0.547 | 0.057 |
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