Table 4 The observed energies calculated by (MC) simulation for (AEET) on Fe (110) surface.

From: Gallic acid based green corrosion inhibitor for mild steel in 1 M HCl electrochemical and microbial assessment with theoretical validation

Compound

Adsorption energy (kJ mol− 1)

Rigid adsorption energy (kJ mol− 1)

Deformation energy (kJ mol− 1)

(dEads/dNi) (kJ mol− 1)

(dEads/dNi) (kJmol− 1 ).WTR

Gas phase

 AEET

− 195.16

− 198.06

2.89

− 195.16

–

Liquid phase (180part.H2O)

 AEET

− 2340

− 2453.99

113.99

–

− 11.25

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