Table 8 Average adsorption energy of the GPH molecules at the Fe (110) surface and the average total energy of the investigated systems.

From: Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2,3-d:6,5-d′] dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone

Systems

Total Energy (kcal mol−1)

Adsorption Energy (kcal mol−1)

neutral molecule

 Fe (110) + GPH-1

79.48

−8.35

 Fe (110) + GPH-2

71.64

−10.65

 Fe (110) + GPH-3

73.30

−11.88

protonated molecule

 Fe (110) + GPH-1

163.24

−47.46

 Fe (110) + GPH-2

153.74

−45.20

 Fe (110) + GPH-3

153.51

−43.19

molecule in water

 Fe (110) + GPH-1

36.10

−33.29

 Fe (110) + GPH-2

24.25

−38.02

 Fe (110) + GPH-3

33.32

−31.25

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