First-Principles Study on Adsorption and Decomposition of NO_x 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,μ^1-N)	−3.83	1.141	107.5	33.6	2.181	1.441	−0.62	1.02	0.120	0.014
MoNO2 (H,μ^3-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,η^2-O,O′)	−2.81	1.292	111.2	89.8	2.069	2.134	0.81	1.09	0.208	0.040
MoNO2 (L, η^2-O,O′)	−2.60	1.298	114.4	90.0	3.129	2.127	−1.95	0.37	0.207	0.106
MoNO2 (T, η^1-O)	−1.74	1.173	111.6	90.0	1.875	2.177	−1.19	1.04	0.436	0.059
MoNO2 (T, η^2-O,O′)	−2.37	1.320	106.2	90.0	2.670	1.998	−3.6	1.10	0.216	0.031
MoNO2 (L, η^1-N)	−2.06	1.310	120.3	90.0	2.220	1.612	−2.02	0.99	0.202	0.099
MoNO2 (S,η^1-N)	−2.23	1.404	124.6	90.0	2.073	1.255	0.025	0.97	0.171	0.042

φ is the included angle of O₁-N-O₂, θ is the inner angle of NO₂-surf.