Research Article
First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface
Table 5
Structural parameters of NO2 adsorption on the Mo (110) surface.
| Site | Eads (eV) | dN-O (Å) | φ (deg) | θ (deg) | d (Å) | h (Å) | Δd12/d0 (%) | Δd23/d0 (%) | z1 (Å) | z2 (Å) |
| MoNO2 (T,μ1-N) | −3.83 | 1.141 | 107.5 | 33.6 | 2.181 | 1.441 | −0.62 | 1.02 | 0.120 | 0.014 | MoNO2 (H,μ3-N,O,O′) | −3.40 | 1.372 | 113.8 | 41.3 | 2.113 | 1.587 | −1.06 | 0.56 | 0.235 | 0.088 | MoNO2 (S,η2-O,O′) | −2.81 | 1.292 | 111.2 | 89.8 | 2.069 | 2.134 | 0.81 | 1.09 | 0.208 | 0.040 | MoNO2 (L, η2-O,O′) | −2.60 | 1.298 | 114.4 | 90.0 | 3.129 | 2.127 | −1.95 | 0.37 | 0.207 | 0.106 | MoNO2 (T, η1-O) | −1.74 | 1.173 | 111.6 | 90.0 | 1.875 | 2.177 | −1.19 | 1.04 | 0.436 | 0.059 | MoNO2 (T, η2-O,O′) | −2.37 | 1.320 | 106.2 | 90.0 | 2.670 | 1.998 | −3.6 | 1.10 | 0.216 | 0.031 | MoNO2 (L, η1-N) | −2.06 | 1.310 | 120.3 | 90.0 | 2.220 | 1.612 | −2.02 | 0.99 | 0.202 | 0.099 | MoNO2 (S,η1-N) | −2.23 | 1.404 | 124.6 | 90.0 | 2.073 | 1.255 | 0.025 | 0.97 | 0.171 | 0.042 |
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φ is the included angle of O1-N-O2, θ is the inner angle of NO2-surf.
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