Investigation of N-doped Graphene as an absorbent for some gases: A DFT Study
Publish place: National Conference on Nanosciences and Nanosciences
Publish Year: 1398
نوع سند: مقاله کنفرانسی
زبان: English
View: 481
This Paper With 5 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
NCNNN03_047
تاریخ نمایه سازی: 5 آذر 1398
Abstract:
At the present theoretical study, DFT calculations were performed for elucidating the reaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet )N-G( for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped graphene absorbs most of the H2S gas.
Keywords:
Authors
Z Yousefian
Nanotechnology Research Center, Research Institute of Petroleum Industry (RIPI), Tehran, Iran
Mahboobeh Mohammad-Taheri
Chemical, Polymer, Petrochemical Technology Division, Research Institute of Petroleum Industry (RIPI), Tehran, Iran