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引用本文格式: Song Shu-Peng,jia nana,gong tiefu,zhou herong,wu ran. First-principles study of C2H4 adsorption on Fe, Co and Ni doped graphene surface [J]. J. At. Mol. Phys., 2019, 36: 710 (in Chinese) [宋述鹏,贾娜娜,龚铁夫,周和荣,吴润. Fe,Co,Ni掺杂石墨烯表面吸附C2H4的第一性原理研究 [J]. 原子与分子物理学报, 2019, 36: 710]
 
Fe,Co,Ni掺杂石墨烯表面吸附C2H4的第一性原理研究
First-principles study of C2H4 adsorption on Fe, Co and Ni doped graphene surface
摘要点击 193  全文点击 147  投稿时间:2018-11-07  修订日期:2018-11-29
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DOI编号   
中文关键词   密度泛函理论  第一性原理  石墨烯  掺杂  乙烯
英文关键词   Density functional theory  First-principles  Graphene  Doping  Ethylene
基金项目   国家自然科学基金资助项目(50901053, 51771139)
作者单位E-mail
宋述鹏 武汉科技大学 spsong@wust.edu.cn 
贾娜娜 武汉科技大学  
龚铁夫 武汉科技大学  
周和荣 武汉科技大学  
吴润 武汉科技大学  
中文摘要
    基于密度泛函理论(DFT)的广义梯度近似(GGA),本文对本征石墨烯以及掺杂Fe,Co,Ni石墨烯的几何结构和电子性质进行了优化计算,并计算了C2H4在本征石墨烯以及掺杂石墨烯表面的吸附过程,讨论了体系的吸附能、稳定性、DOS及掺杂对键长的影响。结果表明C2H4在本征石墨烯B的吸附和掺杂石墨烯的吸附为化学吸附,在本征石墨烯T,H的吸附为物理吸附;掺杂后石墨烯的比表面积增大,与本征石墨烯相比,掺杂使费米能级附近的态密度积分显著提高,表明掺杂石墨烯的电导性会发生变化,从而影响对C2H4的气敏度。.C2H4在Fe、Co、Ni分别掺石墨烯的最佳吸附位为T、H和B;掺杂Fe,Ni后体系的吸附能力显著提高,且掺杂Ni时体系的吸附能最大。
英文摘要
    Based on generalized gradient approximation (GGA) of density functional theory (DFT), geometric structure and electronic properties of the intrinsic graphene and the Fe,Co,Ni-doped graphene are optimized. Adsorption process of ethylene on the surface of the intrinsic and Fe,Co,Ni-doped graphene are calculated. Effects of adsorption energy, stability, DOS and doping on the bond length of the system are discussed. Results show that, the adsorption of ethylene on the intrinsic graphene B and doped graphene are chemisorbed while adsorption of intrinsic graphene T and H are physical adsorption. Compared with intrinsic graphene, DOS near the Fermi level is increased after doping, which greatly affects conductivity and gas sensitivity of graphene to ethylene. Optimal adsorption site of ethylene in Fe, Co, Ni-doped graphene is T, H,B, respectively, and energy of adsorption of doped-Ni system is the biggest.

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