Neutral Gases Adsorption With Hydrogen on Silicon Nanotubes: A Fuel Cell Invistegation
Yazarlar (4)
Azin Chitsazan Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
H. Aghaei Islamic Azad University, Science And Research Branch, İran
M. Sayadian
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Oriental Journal of Chemistry | ||
| Dergi ISSN | 0970-020X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2017 |
| Cilt / Sayı / Sayfa | 33 / 3 / 1366–1374 | DOI | 10.13005/ojc/330337 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-85025842215&partnerID=MN8TOARS | ||
| Özet |
| In the present study, adsorption of helium, neon, argon and binary mixtures of one of them with hydrogen on (5, 5) armchair silicon nanotube at Temperatures of 50, 100 and 150K and Pressures of 1, 5, 7, 10 and 15MPa were studied. For each binary mixture three different mole fractions of hydrogen were examined. Canonical Monte Carlo simulation by ab-initio calculation was employed for studding the adsorption of above gases on single-walled silicon nanotubes (SW-Si-NTs). The interaction energy of gases with the surfaces of the single Si-NTs obtained from quantum mechanics calculations was fitted to an exact potential functions used for simulating the system. Lennard-Jones potential was used for gas-gas and Morse potential was used for gas-silicon nanotubes interaction. The work was carried out at several temperatures and pressures by using Canonical-Monte-Carlo or CMC simulation in order for studding the effect of temperature and pressure on gas adsorption. The adsorption results showed that by increasing the pressure and decreasing the temperature, the amount of adsorption increases. It was concluded that among the rare gases discussed helium was lowest impact on hydrogen adsorption in a mixture of helium and hydrogen. |
| Anahtar Kelimeler |
| Canonical Monte Carlo simulation | Fuel cell | Molecular simulation | Morse potential isotherm adsorption |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 6 |
| Scopus | 6 |