| DFT study of promote hydrogen adsorption by borophene nanostructure decorated with Sc atom |
| کد مقاله : 1176-PHYCHEM23 |
| نویسندگان |
|
سیما روشن1، عادل رئیسی *2 1دانشگاه کاشان 2دانشگاه کاشان دانشکده شیمی |
| چکیده مقاله |
| The use of hydrogen as a clean alternative to fossil fuels needs to overcome storage problems. In this study, we investigated the H2 adsorption behavior on pristine and Sc decorated β12-borophene, using DFT calculations. The results show that borophene decorated with Sc atom, can obliquely adsorb H2 on B-B bonds with adsorption energy of -0.410 eV, while this value for H2 on pristine borophene is -0.164 eV. Electrical conductivity and lack of magnetic properties are seen in DOS diagrams. Therefore, structural modification of borophene with Sc atom can greatly increase H2 adsorption energy. |
| کلیدواژه ها |
| Borophene; DFT; H2 Storage. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |