چاپ صفحه |  صفحه نخست سامانه |  چکیده مقاله |  نویسندگان |  دانلود مقاله | دانشگاه علوم پزشکی تبریز |
| نویسنده ثبت کننده مقاله | لیلا دین پرست |
| مرحله جاری مقاله | تایید نهایی |
| دانشکده/مرکز مربوطه | مرکز تحقیقات بیوتکنولوژی(زیست فناوری) |
| کد مقاله | 62079 |
| عنوان فارسی مقاله | The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study |
| عنوان لاتین مقاله | The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study |
| ناشر | 2 |
| آیا مقاله از طرح تحقیقاتی و یا منتورشیپ استخراج شده است؟ | خیر |
| عنوان نشریه (خارج از لیست فوق) | Journal of molecular graphics and modelling |
| نوع مقاله | Original Article |
| نحوه ایندکس شدن مقاله | ایندکس شده سطح یک – ISI - Web of Science |
| آدرس لینک مقاله/ همایش در شبکه اینترنت | https://www.sciencedirect.com/science/article/pii/S1093326317307969 |
| Density functional theory (DFT) calculations are performed to study the adsorption behavior of formaldehyde and methanol on the pristine as well as Al- or Si-decorated graphene oxide (GO). The most stable adsorption configurations, adsorption energies, binding distances and net charge transfers are obtained to understand the impacts of the these molecules on the electronic properties of the pristine or metaldecorated GO surface. The pristine GO exhibits a low sensitivity to both formaldehyde and methanol molecules. However, it is found that the decoration of GO with a Al or Si atom enhances its tendency to adsorb both the above gas molecules. Compared to formaldehyde, methanol is found to have a larger adsorption energy over the decorated GOs, due to the more favorable orbital interaction as well as electrostatic attraction in the resulted complexes. The amounts of charge transfer upon adsorption of formaldehyde and methanol over the Al-decorated GO are larger than those of over the Si-decorated one. Therefore, as a result of interaction with CH2O and CH3OH, the electronic properties of the Al-decorated GO change significantly. |
| نویسنده | نفر چندم مقاله |
|---|---|
| لیلا دین پرست | دوم |
| نام فایل | تاریخ درج فایل | اندازه فایل | دانلود |
|---|---|---|---|
| The selective adsorption of formaldehyde and methanol over Al- or.pdf | 1396/10/15 | 2140918 | دانلود |
