[SY-O2] First principal modeling of oxygen and carbon adsorption on Fe (110) surface with symmetrical tilt Sigma3(111) grain boundary
Iron is material of great interest for vast majority of industries. Being a good catalyst, Fe plays an important role in chemical reactions with carbon and oxygen atoms involved. Despite extensive experimental and theoretical studies a complicated process of oxidation and carburization of iron surfaces is not well understood yet [1,2]. In particular, low attention is paid to chemisorption on iron surfaces with grain boundaries. Nowadays with extensive development of methods for production of metals with nano-hetero structure, studies of adsorption on surfaces with high concentration of grain boundaries became an important issue.
In the present work the study of oxygen and carbon atoms adsorption on iron surfaces have been made by means of density functional method. Adsorption on Fe (110) surface with symmetrical tilt Sigma3(111) grain boundary is compared to that on “clean” Fe (100), (110) and (111) surfaces. It is revealed that grain boundary enhances adsorption properties of iron for both oxygen and carbon atoms. In order to explain such effect, modeling of adsorption on clean surfaces under various strains was made. Comparison of electronic properties of structures under study shows correlation of adsorption energies with the electronic density of states at Fermi level.
References
[1] T.Ossowski, A. Kiejna, Surface Science. 637-638, p. 35 (2015);
[2] H. Grabke, Materials at High Temperatures 17, p. 483 (2000).
In the present work the study of oxygen and carbon atoms adsorption on iron surfaces have been made by means of density functional method. Adsorption on Fe (110) surface with symmetrical tilt Sigma3(111) grain boundary is compared to that on “clean” Fe (100), (110) and (111) surfaces. It is revealed that grain boundary enhances adsorption properties of iron for both oxygen and carbon atoms. In order to explain such effect, modeling of adsorption on clean surfaces under various strains was made. Comparison of electronic properties of structures under study shows correlation of adsorption energies with the electronic density of states at Fermi level.
References
[1] T.Ossowski, A. Kiejna, Surface Science. 637-638, p. 35 (2015);
[2] H. Grabke, Materials at High Temperatures 17, p. 483 (2000).