First-Principles Study of the Adsorption and Depolymerization Mechanisms of Sodium Silicate on Iron Surfaces at High Temperature
| Autor: | A. Kiet Tieu, Thi D. Ta, Nam V. Tran, Ha M. Le, Huong T. T. Ta, Hongtao Zhu |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Depolymerization Sodium silicate 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Silicate Dissociation (chemistry) 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound Molecular dynamics General Energy Adsorption chemistry Chemical engineering Thermal stability Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 122:20827-20840 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | Silicate glasses are potential materials for lubrication at elevated temperature because of their exceptional thermal stability, low cost, and environmentally friendly properties. Although the frictional behaviors and characterizations of silicate glass tribofilms have been studied by a number of experiments, the formation mechanisms as well as the chemical insight into the iron–silicate tribofilm still remain unclear. In the present study, the adsorption and depolymerization of the sodium sorosilicate cluster Na6Si2O7 on a Fe(110) surface have been studied using both first-principles molecular dynamics and density functional theory. Comparisons of adsorption processes and electronic structure of some typical configurations at different temperatures have been carried out. The results strongly suggest that the silicate cluster chemically adsorbs on the Fe(110) surface by forming multiple Fe–nonbridging oxygen (NBO) bonds. The iron surface plays an important role in the dissociation of the NBO by significan... |
| Databáze: | OpenAIRE |
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