Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(001) surface: Density-functional theory study

Surfaces of a Colloidal Iron Nanoparticle in Its Chemical Environment: A DFT Description

“…Another consequence of the strong interaction between adsorbed Cl atoms is that the complete coverage of the surfaces, n = 4, is possible only for the two largest surface cells, namely, (111) and (310). This result is in good agreement with observations made on the (100) surface, 26,55 where a coverage value of 1 ML could not be achieved. Indeed the adsorption of three Cl ligands on the 2 × 2-(100) slab gives a surface energy of γ 100 n=3 = 1.06 J/m 2 , which is slightly higher than with two ligands.…”

“…This coordination mode change is clear evidence of the ligand’s lateral interaction at a coverage value of n = 2. The hollow site H was previously proposed as the most stable site in the case of single-ligand adsorption. Another consequence of the strong interaction between adsorbed Cl atoms is that the complete coverage of the surfaces, n = 4, is possible only for the two largest surface cells, namely, (111) and (310).…”

“…15−18 H adsorption has intensively been studied computationally as well. 19−25 Further studies on the other ligands investigated in the present paper also exist, such as on Cl species 26 and NH 3 . 25,27−30 For the latter, a systematic study of the adsorption on a Fe 55 NP model has been also proposed.…”

“…By building computed phase diagrams, NP shapes can be predicted thanks to Wulff constructions . This has to some extent already been done for the case of iron surfaces and several ligands, in particular, for several low-index bare facets. − H adsorption has intensively been studied computationally as well. − Further studies on the other ligands investigated in the present paper also exist, such as on Cl species and NH 3 . ,− For the latter, a systematic study of the adsorption on a Fe 55 NP model has been also proposed . However, no systematic, consistent, and comprehensive first-principles investigations on the adsorption of HCl, NH 3 , NH 4 Cl, and CH 3 COOH have been proposed, despite their presence during the chemical synthesis of FeNPs. ,− Modeling CH 3 COOH and NH 3 adsorption may give insights into the effects of the presence of long-aliphatic-chain carboxylic acids and amines, usually used as stabilizing agents.…”

Thermodynamic stability and structures of iron chloride surfaces: A first-principles investigation

“…8,9 Despite the importance of ferric chlorides in industrial and environmental applications, an atomic-based description of ferric chlorides surfaces is still lacking in the literature. Previously, experimental [10][11][12][13][14][15] and theoretical studies 16 have focused on the interaction of chlorine molecules with different clean iron surfaces. In a recent theoretical study, 17 we performed detailed density functional theory (DFT) periodic-slab investigation of the interaction between atomic chlorine and the clean Fe (100) surface.…”