Abstract
Silikanın alfa kuvars fazının su ile etkileşimi yoğunluk fonksiyonel teorisi ile moleküler düzeyde incelenmiştir. PBE ve SCAN fonksiyonelleri ile oluşturulan ilk prensip hesaplamalarında su molekülü Si atomları aracılığıyla alfa kuvars fazının 1000 yüzeyine bağlanmıştır. Yüzeyde Si-H bağının kurulduğu durumlarda tek bacak yöneliminin en uygun bağlama geometrisi olduğu bulunmuştur. Hesaplamalar, PBE fonksiyonelinin, SCAN fonksiyoneline göre biraz daha iyi bağlanma değerleri verdiğini göstermektedir.
References
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Abstract
Interaction of alpha quartz phase of silica with water is investigated at the molecular level using density functional theory. First principles calculations were performed with PBE and SCAN functionals for similar binding geometries of water. It was found that water molecule binds to the 1000 surface of the alpha quartz phase from the Si atoms. Single leg orientation of water is the most favorable binding geometry of water on silica where an Si-H bond is established on the surface. The calculations show that PBE functional gives slight over bonding values as compared to the SCAN functional.
References
- [1] Ma, Y., Foster, A. S., & Nieminen, R. M. (2005). Reactions and clustering of water with silica surface. The Journal of Chemical Physics, 122(14), 144709.
- [2] Bouhadja, M., & Skelton, A. A. (2018). Dynamical properties of water and ions at the quartz (101)–water interface at a range of solution conditions: A classical molecular dynamics study. The Journal of Physical Chemistry C, 122(3), 1535-1546.
- [3] Chen, Y. W., Chu, I. H., Wang, Y., & Cheng, H. P. (2011). Water thin film-silica interaction on α-quartz (0001) surfaces. Physical Review B, 84(15), 155444.
- [4] Kim, K. M., Kim, H. M., Lee, W. J., Lee, C. W., Kim, T. I., Lee, J. K., ... & Oh, J. M. (2014). Surface treatment of silica nanoparticles for stable and charge-controlled colloidal silica. International journal of Nanomedicine, 9 (Suppl 2), 29.
- [5] Rosenholm, J. M., Sahlgren, C., & Lindén, M. (2010). Towards multifunctional, targeted drug delivery systems using mesoporous silica nanoparticles–opportunities & challenges. Nanoscale, 2(10), 1870-1883.
- [6] Ozcelik, V. O., Garg, N., White, C. E. (2019). Symmetry induced stability in alkali doped calcium-silicate-hydrate. Journal of Physical Chemistry C, 123 (22), 14081-14088.
- [7] Gong, K., Ozcelik, V. O., Yang, K., White, C. E. (2021) Density functional modeling and total scattering analysis of the atomic structure of a quaternary CaO−MgO−Al2O3−SiO2 (CMAS) glass: Uncovering the local environment of calcium and magnesium. Physical Review Materials, 5, 015603.
- [8] Grimme, S. (2006). Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction. Journal of Computational Chemistry, 27(15), 1787-1799.
- [9] Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865.
- [10] Kresse, G., & Furthmüller, J. (1996). Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 6(1), 15-50.
- [11] Kresse, G., & Furthmüller, J. (1996). Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 54(16), 11169.
Details
| Primary Language | English |
|---|---|
| Subjects | Engineering |
| Journal Section | Research & Review Articles |
| Authors | |
| Publication Date | December 31, 2021 |
| Published in Issue | Year 2021 Volume: 2 Issue: 2 |
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