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Beni-Suef University Journal of Basic and Applied Sciences

Table 11 Interaction (adsorption) and binding energies of inhibitor molecules with Fe (110) surface in hydrochloric acid medium

From: Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

System

Einteraction

(kJ/mol)

Ebinding

(kJ/mol)

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 1

−165.21

165.21

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 2

−207.17

207.17

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 3

−194.64

194.64

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 4

−229.32

229.32

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 5

−202.40

202.40

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 6

−207.15

207.15

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 7

−237.83

237.83

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 8

−208.68

208.68

Fe (1 1 0)/290 H2O/10H3O+/10 Cl-/Compound 9

−89.93

89.93

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