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Adsorption of surface active elements on the iron (100) surface: A study based on ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Materials Process Science)
2009 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method.

Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. Adsorption energy, work function and surface geometries were calculated, the hollow site was found to be the most stable adsorption site, Which is in agreement with the experiments. In addition, the difference charge density of the different adsorption systems was calculated to analyze the interaction and bonding properties between Fe and O. It can be found out that the charge redistribution was related to the geometry relaxation.

Secondly, the sulfur coverage is considered from a quarter of one monolayer (1ML) to a full monolayer. Our calculated results indicate that the most likely site for S adsorption is the hollow site on Fe (100). We find that the work function and its change Df increased with S coverage, in very good agreement with experiments. Due to a recent discussion regarding the influence of charge transfer on Df, we show that the increase in Df can be explained by the increasing surface dipole moment as a function of S coverage. In addition, the Fe-S bonding was analyzed. Finally, the thermodynamic stabilities of the different structures were evaluated as a function the sulfur chemical potential.

Finally, a two dimensional (2D) gas model was proposed to simulate the surface active elements, oxygen and sulfur atoms, movement on the Fe (100) surface. The average velocity of oxygen and sulfur atoms was found out to be related to the vibration frequencies and energy barrier in the final expression developed. The calculated results were based on the density function and thermodynamics & statistical physics theories. In addition, this 2D gas model can be used to simulate and give an atomic view of the complex interfacial phenomena in the steelmaking refining process.

Place, publisher, year, edition, pages
Stockholm: KTH , 2009. , 40 p.
Keyword [en]
sulfur, oxygen, surface adsorption, iron surface, ab initio calculations, adsorption energy, work function, difference charge density, thermodynamic stability, average velocity
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-11234ISRN: KTH/MSE--09/42--SE+THMETU/ARTISBN: 978-91-7415-438-2 (print)OAI: oai:DiVA.org:kth-11234DiVA: diva2:246103
Presentation
Q21, Osquldasväg 6B, Kungliga Tekniska Högskolan (English)
Supervisors
Available from: 2009-10-09 Created: 2009-10-08 Last updated: 2010-12-23Bibliographically approved
List of papers
1. Study of oxygen adsorbed on the iron (100) surface from first principles calculations
Open this publication in new window or tab >>Study of oxygen adsorbed on the iron (100) surface from first principles calculations
(English)In: Mineral Processing and Extractive Metallurgy (Trans. IMM C).Article in journal (Refereed) Accepted
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-25151 (URN)
Note
QC 20101011Available from: 2010-10-11 Created: 2010-10-11 Last updated: 2010-10-11Bibliographically approved
2. Coverage dependence of sulfur adsorption on Fe(100): Density functional calculations
Open this publication in new window or tab >>Coverage dependence of sulfur adsorption on Fe(100): Density functional calculations
(English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235XArticle in journal (Refereed) Submitted
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-25152 (URN)
Note
QC 20101011Available from: 2010-10-11 Created: 2010-10-11 Last updated: 2010-10-11Bibliographically approved
3. Calculation of Oxygen and Sulfur Average Velocity on the Iron Surface: A Two-dimensional Gas Model Study
Open this publication in new window or tab >>Calculation of Oxygen and Sulfur Average Velocity on the Iron Surface: A Two-dimensional Gas Model Study
2010 (English)In: Steel Research International, ISSN 1611-3683, Vol. 81, no 11, 949-952 p.Article in journal (Refereed) Published
Abstract [en]

In the present work, a two-dimensional (2D) gas model is derived and used to simulate the average velocity of individual atoms of the surface active elements oxygen and sulfur on the Fe(100) surface. The average velocity of oxygen and sulfur atoms was found to be related to the vibration frequencies and minimal energy barrier. The calculated results are based on data from density functional calculations combined with thermodynamics and statistical physics. The calculated average velocity of oxygen on the Fe (100) is lower than that of sulphur. This is because of the stronger interaction between oxygen and the first iron layer. We conclude that our simple 2D gas model may be useful for simulating and understanding the complex interfacial phenomena in the steelmaking refining process from an atomic point of view.

Keyword
average velocity, Oxygen and sulfur, iron surface, 2D gas model
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-26337 (URN)10.1002/srin.201000110 (DOI)000284863500004 ()2-s2.0-84859567855 (Scopus ID)
Note
QC 20101123Available from: 2010-11-23 Created: 2010-11-23 Last updated: 2010-12-23Bibliographically approved

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