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Comment on the A.B. Rocha’s reply to second comment on the paper “On the nature of inhibition performance of imidazole on iron surface”

Authors
Journal
Corrosion Science
0010-938X
Publisher
Elsevier
Volume
79
Identifiers
DOI: 10.1016/j.corsci.2013.10.034
Keywords
  • A. Iron
  • A. Polymer
  • B. Modelling Studies
  • C. Passive Films

Abstract

Abstract Although A.B. Rocha realized in his latest Reply that their originally calculated adsorption energy of imidazole on Fe(100) of -5.9eV is mistaken, he maintains that magnetization of slabs should be constrained to bulk value. To the contrary, it is shown herein that adsorption energy converges considerably faster with slab thickness if magnetization is treated self-consistently. As for the question of whether standalone or intermolecularly C–C bonded imidazole on Fe(100) is more stable, it is emphasized that the issue cannot be settled in terms of adsorption energy when adsorption structures differ in surface coverage, but should be instead evaluated by means of adsorption surface free energy.

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