Comments on the “Reply to comments on the paper 'On the nature of inhibition performance of imidazole on iron surface'” by J.O. Mendes and A.B. Rocha

Two DFT-GGA studies reported almost an order of magnitude different adsorption energies of imidazole on Fe (1 0 0), −0.7 vs. −5.9 eV, which inevitably leads to conclusion that one of them is wrong. But which? In their Reply to my Comments, Mendes and Rocha explained that the difference emerges due to different treatment of magnetization, which should be constrained to bulk value. In these Comments, it is rigorously demonstrated that different treatments of magnetization lead to similar adsorption energies (−0.75 ± 0.1 eV) and that magnetization should be treated self-consistently. The issue is therefore firmly settled.