دورية أكاديمية
Quantum Chemical Study on the Influence of Dodecyl Trimethyl Ammonium Bromide on the CH 4 Adsorption of Coal
| العنوان: | Quantum Chemical Study on the Influence of Dodecyl Trimethyl Ammonium Bromide on the CH 4 Adsorption of Coal |
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| المؤلفون: | Shuo Liu, Jiaxing Gao, Yibo Tang, Junfeng Wang, Shaocheng Ge |
| المصدر: | Processes, Vol 8, Iss 894, p 894 (2020) |
| بيانات النشر: | MDPI AG |
| سنة النشر: | 2020 |
| المجموعة: | Directory of Open Access Journals: DOAJ Articles |
| مصطلحات موضوعية: | CH 4 adsorption, quantum chemistry, density functional theory, adsorption energies, Chemical technology, TP1-1185, Chemistry, QD1-999 |
| الوصف: | The adsorption of dodecyl trimethyl ammonium bromide (DTAB) on coal can affect the wettability of coal and change the water absorption of coal. After DTAB treatment, the change in the CH 4 adsorption capacity of coal is worth further study. To reveal the microscopic mechanism of the influence of DTAB on the CH 4 adsorption capacity of coal, we employed the density functional theory (DFT) with the 6-311 G (d, p) basis set. DFT-based computations interpreted the adsorption process of CH 4 and DTAB on coal molecules and determined the stable structure, adsorption distance, Mulliken overlapping populations, and adsorption energies of the two adsorption configurations. The results showed that the adsorption energies of CH 4 and DTAB on the molecular model of coal were 2.15 and 42.69 kJ/mol and the adsorption stability distances were 0.261 and 0.238 nm, respectively. The DTAB–coal configuration was more stable than the CH 4 –coal configuration. When there was competitive adsorption between DTAB and CH 4 on coal, the coal molecules preferentially adsorb the DTAB. Infrared spectroscopy and adsorption experiments were also carried out, and the calculation results of quantum chemistry are consistent with the experimental results. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 2227-9717 |
| العلاقة: | https://www.mdpi.com/2227-9717/8/8/894Test; https://doaj.org/toc/2227-9717Test; https://doaj.org/article/d93004048f6d4796b9825baa8b7e18a6Test |
| DOI: | 10.3390/pr8080894 |
| الإتاحة: | https://doi.org/10.3390/pr8080894Test https://doaj.org/article/d93004048f6d4796b9825baa8b7e18a6Test |
| رقم الانضمام: | edsbas.B0A15EF9 |
| قاعدة البيانات: | BASE |
| تدمد: | 22279717 |
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| DOI: | 10.3390/pr8080894 |