Sökning: "adsorption energy"

Visar resultat 6 - 10 av 267 avhandlingar innehållade orden adsorption energy.

  1. 6. Adsorption of surface active elements on the iron (100) surface : A study based on ab initio calculations

    Författare :Weimin Cao; Seshadri Seetharaman; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; sulfur; oxygen; surface adsorption; iron surface; ab initio calculations; adsorption energy; work function; difference charge density; thermodynamic stability; average velocity; Materials science; Teknisk materialvetenskap;

    Sammanfattning : 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. LÄS MER

  3. 7. Adsorption and bonding on platinum : influence of the surface structure and chemical composition

    Författare :Emmanuelle Janin; KTH; []
    Nyckelord :Platinum; tin; low index single crystal surfaces; adsorption;

    Sammanfattning : This thesis deals with the influence of the structure andchemical composition of platinum surfaces on the adsorption ofsome molecules. Three main lines can be distinguished : 1) thecharacterisation of clean/modified surfaces, 2) the adsorptionof some simple atoms and molecules on these surfaces andfinally 3) the adsorption of 2-butenal, a bi-functionalmolecule containing a C=C group conjugated with a C=O group. LÄS MER

  4. 8. Theoretical and experimental studies of surface and interfacial phenomena involving steel surfaces

    Författare :Weimin Cao; Seshadri Seetharaman; Oleg Ostrovski; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Sulfur; Oxygen; Adsorption; Iron surface; ab initio calculations; Adsorption energy; Work function; Difference charge density; Magnetic properties; Thermodynamic stability; Average velocity; Monte Carlo simulation; X-ray sessile drop method; Mass transfer; Interfacial velocity; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : The present work was initiated to investigate the surface- and interfacial phenomena for iron and slag/iron systems. The aim was to understand the mechanism of the effect of surface active elements on surface and interfacial properties. LÄS MER

  5. 9. Extension of PC-SAFT to model inhomogeneous and transport properties

    Författare :Gulou Shen; Georgios Kontogeorgis; Luleå tekniska universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Energy Engineering; Energiteknik;

    Sammanfattning : CO2 separation plays an important role in greenhouse gas emission mitigation, in bio-fuel production via biomass gasification as well as in biogas upgrading. The current CO2 separation technologies are energy intensive, and new cost-effective CO2 separation technologies are needed. LÄS MER

  7. 10. Molecular Simulations of Microstructure, Thermodynamics, and Dynamics of Complex Liquid Mixtures at Interfaces and Confined Spaces

    Författare :Qingwei Gao; Ji Xiaoyan; Sture Nordholm; Luleå tekniska universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Energiteknik; Energy Engineering;

    Sammanfattning : In modern chemical engineering, process intensification is realised by introducing a nano- or micro-interface. The introduction of such an interface breaks the homogeneous nature of the fluid and forms a unique nano- or micro-interfacial structure, which has a significant impact on the properties of fluids. LÄS MER