| Computational study of the synergistic effect of N, S atoms co-doping into monolayer graphdiyne nanosheet on hydrogen adsorption and storage |
| کد مقاله : 1159-PHYCHEM23 |
| نویسندگان |
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منیره دهخدائی1، عادل رئیسی وانانی *2 1گروه شیمی فیزیک-دانشکده شیمی- دانشگاه کاشان- کاشان- اصفهان-ایران 2گروه شیمی فیزیک- دانشکده شیمی- دانشگاه کاشان-کاشان-اصفهان-ایران |
| چکیده مقاله |
| In this work, the ability of adsorption and storage of the hydrogen by co-doped graphdiyne nanosheet with nitrogen and sulfur atoms under different positive and negative charges injection was investigated. For this aim, the first-principles calculations using the DFT-D3 method were used to evaluate the adsorption capacity by this structure. |
| کلیدواژه ها |
| Graphdiyne; N-S co-doping; Charge injection; Hydrogen storage; DFT-D3 calculation |
| وضعیت: پذیرفته شده برای ارائه شفاهی |