Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study
Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study
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石墨烯和杂原子掺杂石墨烯吸附二氧化硫：第一性原理研究
DOI：
10.1140/epjb/e2012-30853-y
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发表时间：
2013-02-01
影响因子：
1.6
通讯作者：
Niu, Haibo
中科院分区：
文献类型：
--
作者：
Shao, Li;Chen, Guangde;Niu, Haibo
用基于密度泛函理论的第一性原理方法研究了本征石墨烯和杂原子掺杂(B，N，Al，Si，Cr，Mn，Ag，Au，Pt)石墨烯样品对二氧化硫(SO2)的吸附，以期开发其作为SO2气体传感器的潜在应用。石墨烯-分子吸附加合物的结构和电子性质强烈依赖于掺杂剂。SO2分子在本征石墨烯和B、N掺杂的石墨烯上的吸附较弱，而在Al、Si、Cr、Mn、Ag、Au和铂掺杂的石墨烯上表现出较强的化学吸附。从电荷转移和态密度两个方面讨论了吸附机理。研究表明，通过引入合适的掺杂剂，可以显著提高石墨烯化学气敏元件对SO2的灵敏度，其中铬和锰可能是最佳的选择。
The adsorption of sulfur dioxide (SO2) on intrinsic graphene and heteroatom-doped (B, N, Al, Si, Cr, Mn, Ag, Au, and Pt) graphene samples was theoretically studied using first-principles approach based on density functional theory to exploit their potential applications as SO2gas sensors. The structural and electronic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. SO2molecule is adsorbed weakly on intrinsic graphene, and B-, N-doped graphene; in general, strong chemisorption is observed on Al-, Si-, Cr-, Mn-, Ag-, Au-, and Pt-doped graphene. The adsorption mechanisms are discussed from charge transfers and density of states. This work reveals that the sensitivity of graphene-based chemical gas sensors for SO2can be drastically improved by introducing appropriate dopant, and Cr, as well as Mn, may be the best choices among all the dopants.