کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5409203 1506546 2017 23 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The effect of solvents on formaldehyde adsorption performance on pristine and Pd doped on single-walled carbon nanotube using density functional theory
ترجمه فارسی عنوان
تأثیر حلالها بر عملکرد جذب فرمالدئید بر روی نانولوله های کربنی تک محفظه ای با استفاده از تئوری کاربردی دانسیته
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
The electronic and structural properties of Pd doped single-walled carbon nanotubes show advantages as new nanocomposites that enable a wide variety of applications as nanosensors, nano storage devices, nanoplatform in biosensors. Our previous research demonstrated that Pd atom loaded onto single-walled carbon nanotubes have been shown that sensitivity of Pd/CNT toward CH2O in gas phase is twelve times opposed to intrinsic CNT. A detail and widespread study of solvent effects on adsorption of formaldehyde onto pristine single-walled carbon nanotube and Pd loaded on carbon nanotube was performed under density functional theory framework. Based on the results, carbon nanotube showed no obvious sensitivity toward formaldehyde in considered solvents including water, methanol, ethanol, acetone and carbon tetrachloride. Electronic properties of Pd/CNT after CH2O adsorption were considerably changed. Also, the most and the least adsorption energy were reported in the presence of carbon tetrachloride and methanol from O (O-Pd/CNT) and para (para-Pd/CNT) orientations with − 1.174 eV and − 0.519 eV adsorption energy respectively. NBO analyses showed in the similar transfers, there was the most strong charge transfer from formaldehyde (O orientation) to Pd/CNT in carbon tetrachloride solution through lone pair of O atom toward lone pair* of Pd site with second-order perturbation energy (E(2)) equal 113.345 kJ/mol. These results are representative of strong chemisorption between CH2O and Pd/CNT in the presence of carbon tetrachloride. Quantum theory of atom in molecule (QTAIM) calculations indicate that the most accumulated electron charge density was between Pd-O in the O-Pd/CNT in carbon tetrachloride organic solution.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 225, January 2017, Pages 34-41
نویسندگان
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