Nitrogen adsorption on Fe(111), (100), and (110) surfaces

Autor:	Jens K. Nørskov, Maria Veronica Ganduglia-Pirovano, Per Stoltze, Bjørk Hammer, Jens Jørgen Mortensen, Lars Bruno Hansen
Rok vydání:	1999
Předmět:	Inorganic chemistry chemistry.chemical_element Surfaces and Interfaces Nitrogen adsorption Condensed Matter Physics Nitrogen Surfaces Coatings and Films Catalysis Crystallography Adsorption chemistry Transition metal Chemisorption Materials Chemistry Density functional theory Surface reconstruction
Zdroj:	Surface Science. 422:8-16
ISSN:	0039-6028
Popis:	Adsorption energies and structures for N atoms on three low-index surfaces of Fe have been calculated using density functional theory (DFT) and the generalized gradient approximation (GGA). At low N coverage the adsorption energy on Fe(100) is found to be ∼0.7 eV higher than on the (111) and (110) surfaces – particularly the c(2×2)-N/Fe(100) structure with the N atoms in four-fold sites is very stable. We attribute the differences in adsorption energy to the lack of four-fold sites on the (111) and (110) surfaces. We suggest that at higher N coverages, islands with a structure similar to the c(2×2)-N/Fe(100) structure will form on the (111) and (110) surfaces.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::02c3f5dce300d897948e2655431b7cc8 https://doi.org/10.1016/s0039-6028(98)00802-4 Zobrazit plný text záznamu Full Text from ScienceDirect