572 / 2022-03-30 12:16:23
Adsorption Property of NF3 and N2O Gases on Intrinsic Graphene
Graphene,SF6/N2mixture,NF3,N2O,density functional theory
终稿
Qilin Yi / College of Electrical Engineering ; Chongqing University of Science and Technology
Gang Wei / College of Electrical Engineering ; Chongqing University of Science and Technology
Xiaoyu Wu / Chongqing University of Science and Technology;College of Electrical Engineerin
Zhengqin Cao / College of Electrical Engineering, Chongqing University of Science and Technology
Min Hu / College of Electrical Engineering, Chongqing University of Science and Technology
Guofang Gao / College of Electrical Engineering, Chongqing University of Science and Technology
        In this paper, based on density functional theory(DFT), The molecular models of intrinsic graphene and two typical decomposition NF3 and N2O were constructed and optimized. Secondly, NF3 and N2O gases approach the intrinsic graphene with different atomic orientations, and the adsorption distance, adsorption energy and charge transfer of NF3 and N2O gases on intrinsic graphene were calculated. Finally, the adsorption mechanism between Gas molecule and graphene structure was obtained by analyzing the density of states(DOS) and partial density of states(PDOS). The adsorption energy and charge transfer between these two gases and intrinsic graphene are very small, indicating that intrinsic graphene is not sensitive to NF3 and N2O gases.
重要日期
  • 会议日期

    09月25日

    2022

    09月29日

    2022

  • 08月15日 2022

    提前注册日期

  • 09月10日 2022

    报告提交截止日期

  • 11月10日 2022

    注册截止日期

  • 11月30日 2022

    初稿截稿日期

  • 11月30日 2022

    终稿截稿日期

主办单位
IEEE DEIS
承办单位
Chongqing University
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