I. Obot, Z. Gasem
Jun 1, 2014
Citations
1
Influential Citations
273
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Quality indicators
Journal
Corrosion Science
Abstract
Abstract The adsorption properties of three pyrazine compounds namely, 2-methylpyrazine (MP), 2-aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), for steel corrosion was investigated by quantum chemical calculation and quenched force-field molecular dynamics simulation. Global reactivity parameters such as EHOMO, ELUMO, the energy gap (ELUMO − EHOMO), dipole moment, have been calculated and discussed. Fukui indices were calculated to describe the local reactive sites of the molecules. The equilibrium adsorption behaviour of these pyrazine molecules on Fe (1 1 0) surface was investigated using molecular dynamics simulation. The binding energy followed the order: ABP > AP > MP, which is in agreement with experimental results.