First-Principles Study on Adsorption and Decomposition of NO_x on Mo (110) Surface

Table 2

Structural parameters of N atoms adsorption on Mo (110) surface.

Site	Eads (eV)	dN-Mo (Å)	h (Å)	Δd12/d0 (%)	Δd23/d0 (%)	z1 (Å)	z2 (Å)
MoN (H, μ^1-N)	−7.02	1.966	1.250	−1.8	1.1	0.121	0.103
MoN (L, μ^1-N)	−6.98	1.949	1.251	−2.1	1.2	0.038	0.109
MoN (S, μ^1-N)	−6.16	1.906	1.376	−2.1	1.1	0.152	0.001
MoN (T, η^1-N)	−4.68	1.732	1.704	−2.2	0.87	0.028	0.108

h is the average binding height with respect to the first Mo layer; Δd_ij is the average interlayer spacing relaxations between the i and the j layer; Z₁ and Z₂ represent the buckling in the first and second layer, respectively. The same definition is used in all subsequent tables.