| The interaction of Phosgene gas with the pristine and B & Al doped Si12C12: A DFT and TD-DFT method |
| کد مقاله : 1175-PHYCHEM23 |
| نویسندگان |
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عاطفه رضایی *1، مهدی رضایی صامتی2 1کارشناسی ارشد شیمی فیزیک دانشگاه ملایر 2دانشکده علوم پایه-دانشگاه ملایر |
| چکیده مقاله |
| In this project, the adsorption of the toxic phosgene (COCl2) gas on the surface of pristine and B, Al- doped Si12C12 nanocage was investigated by density functional theory (DFT). Optimized structures were applied for calculating the electrical parameters, adsorption energy & reduced density gradient (RDG) plots. The calculated results indicated that the adsorption energy was negative. With doping B and Al atoms the adsorption energy increase and The gap energy and global hardness decrease from pristine models. and the conductivity increase, this property demonstrated that the B, Al doped Si12C12 was a good sensor and absorber for detecting COCl2 gas |
| کلیدواژه ها |
| SiC nanocage; B; Al doped; DFT; RDG |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |