Research Article
First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface
Table 4
Structural parameters of NO adsorption on the Mo (110) surface.
| | Site | Eads (eV) | dN-O (Å) | θ (deg) | dN-Mo (Å) | h (Å) | Δd12/d0 (%) | Δd23/d0 (%) | z1 (Å) | z2 (Å) |
| | MoNO (H, μ1-N) | −3.75 | 1.457 | 15.3 | 1.992 | 1.226 | −1.5 | 1.1 | 0.036 | 0.128 | | MoNO (T, η1-O) | −0.92 | 1.201 | 90.0 | 2.002 | 2.189 | −3.5 | 1.2 | 0.279 | 0.038 | | MoNO (T, η1-N) | −2.78 | 1.194 | 90.0 | 1.878 | 2.040 | −2.9 | 1.1 | 0.270 | 0.051 | | MoNO (H,μ2-N,O) | −3.57 | 1.394 | 32.7 | 2.008 | 1.260 | −0.59 | 0.63 | 0.237 | 0.136 | | MoNO (H, η1-N) | −3.01 | 1.257 | 81.9 | 2.111 | 1.338 | −3.0 | 1.1 | 0.122 | 0.058 |
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θ is the include angel of NO-surf.
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