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Capability of defective graphene-supported Pd-13 and Ag-13 particles for mercury adsorption

机译：有缺陷的石墨烯负载的Pd-13和Ag-13颗粒吸附汞的能力

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摘要

Reactivity of single-vacancy defective graphene (DG) and DG-supported Pd-n and Ag-n (n = 1, 13) for mercury (Hg-0) adsorption has been studied using density functional theory calculation. The results show that Pd-n binds defective site of DG much stronger than the Agn, while metal nanocluster binds DG stronger than single metal atom. Metal clustering affects the adsorption ability of Pd composite while that of Ag is comparatively less. The binding strength of -8.49 eV was found for Pd-13 binding on DG surface, indicating its high stability. Analyses of structure, energy, partial density of states, and d-band center (epsilon(d)) revealed that the adsorbed metal atom or cluster enhances the reactivity of DG toward Hg adsorption. In addition, the Hg adsorption ability of M-n-DG composite is found to be related to the ed of the deposited M-n, in which the closer ed of Mn to the Fermi level correspond to the higher adsorption strength of Hg on Mn-DG composite. The order of Hg adsorption strength on Mn-DG composite are as follows: Pd-13 (-1.68 eV) Ag-13 (-0.67 eV) Ag-1 (-0.69 eV) > Pd-1 (-0.62 eV). Pd-13-DG composite is therefore more efficient sorbent for Hg removal in terms of high stability and high adsorption reactivity compared to the Ag-13. Further design of highly efficient carbon based sorbents should be focused on tailoring the ed of deposited metals. (C) 2015 Elsevier B.V. All rights reserved.
机译：使用密度泛函理论计算研究了单空位缺陷石墨烯（DG）和DG负载的Pd-n和Ag-n（n = 1、13）对汞（Hg-0）的吸附反应性。结果表明，Pd-n结合DG的缺陷位点远强于Agn，而金属纳米簇结合DG的作用强于单个金属原子。金属团簇影响Pd复合材料的吸附能力，而Ag则相对较小。对于DG表面上的Pd-13结合，发现-8.49eV的结合强度，表明其高稳定性。对结构，能量，状态的部分密度和d谱带中心（epsilon（d））的分析表明，吸附的金属原子或簇增强了DG对Hg吸附的反应性。另外，发现M-n-DG复合材料的Hg吸附能力与沉积的M-n的ed有关，其中Mn的ed值与费米能级越接近，则表明Hg在Mn-DG复合材料上的吸附强度越高。 Hg在Mn-DG复合材料上的吸附强度顺序如下：Pd-13（-1.68 eV） Ag-13（-0.67 eV）Ag-1（-0.69 eV）> Pd-1（-0.62 eV） 。因此，与Ag-13相比，Pd-13-DG复合物在高稳定性和高吸附反应性方面更有效地去除了汞。高效碳基吸附剂的进一步设计应着重于调整沉积金属的含量。 （C）2015 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2016年第28期|166-175|共10页
  • 作者

    Meeprasert Jittima; Junkaew Anchalee; Rungnim Chompoonut; Kunaseth Manaschai; Kungwan Nawee; Promarak Vinich; Namuangruk Supawadee;

  • 作者单位

    NSTDA, Natl Nanotechnol Ctr, 111 Thailand Sci Pk, Klongluang 12120, Pathum Thani, Thailand;

    NSTDA, Natl Nanotechnol Ctr, 111 Thailand Sci Pk, Klongluang 12120, Pathum Thani, Thailand;

    NSTDA, Natl Nanotechnol Ctr, 111 Thailand Sci Pk, Klongluang 12120, Pathum Thani, Thailand;

    NSTDA, Natl Nanotechnol Ctr, 111 Thailand Sci Pk, Klongluang 12120, Pathum Thani, Thailand;

    Chiang Mai Univ, Fac Sci, Dept Chem, Chiang Mai 50200, Thailand;

    Vidyasirimedhi Inst Sci & Technol, Sch Mol Sci & Engn, Wangchan 21210, Rayong, Thailand;

    NSTDA, Natl Nanotechnol Ctr, 111 Thailand Sci Pk, Klongluang 12120, Pathum Thani, Thailand;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Mercury; DFT; Palladium; Silver; Nanoparticle; Graphene;

    机译：汞;DFT;钯;银;纳米粒子;石墨烯;

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