Density Functional Theory of Mild Steel Corrosion in Acidic Media Using Dyes as Inhibitor: Adsorption onto Fe(110) from Gas Phase

Table 2

𝐸_HOMO, 𝐸_LUMO, chemical potential (𝜇), global chemical hardness (𝜂), number of electrons transferred (Δ𝑁), and inhibition efficiency (IE%) for the three dyes molecules in gas phase.

	𝐸HOMO (eV)	𝐸LUMO (eV)	𝜇 (eV)	ΔN (e)	η (eV)	IE (%)
IB	−4.98	−3.73	−4.36	2.11	0.63	75.54^a
MB	−4.52	−3.63	−4.08	3.28	0.45	61.54^b
CV	−3.87	−2.87	−3.37	3.63	0.50	56.70^c

^a[28]; ^b[29]; ^c[32].