| Modification of the structural and electronic properties of Ni decorated borophene for hydrogen adsorption: A DFT study |
| کد مقاله : 1177-PHYCHEM23 |
| نویسندگان |
|
سیمین روشن1، عادل رئیسی *2 1دانشگاه اصفهان 2دانشگاه کاشان دانشکده شیمی |
| چکیده مقاله |
| The use of the hydrogen as an ideal energy for replacement in fossil fuels requires a suitable storage technology. In this study, we investigate the adsorption of Ni atom on to β12-borophene and its performance in H2 storage using DFT calculations. The results of our calculations show that the center of hexagon site has the highest adsorption energy. Also, adsorption energy of H2 molecule on to pristine borophene is about -0.164 eV, and decoration of β12-borophene with Ni atom can significantly improve it up to -0.619 eV, which is in line with the DOE targets. |
| کلیدواژه ها |
| Adsorption; H2 Storage; DFT |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |