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A DFT study of volatile organic compounds adsorption on transition metal deposited graphene

机译：DFT研究挥发性金属化合物在过渡金属沉积石墨烯上的吸附

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摘要

Recently, elevated global emission of volatile organic compounds (VOCs) was associated to the acceleration and increasing severity of climate change worldwide. In this work, we investigated the performance of VOCs removal via modified carbon-based adsorbent using density functional theory. Here, four transition metals (TMs) including Pd, Pt, Ag, and Au were deposited onto single-vacancy defective graphene (SDG) surface to increase the adsorption efficiency. Five prototypical VOCs including benzene, furan, pyrrole, pyridine, and thiophene were used to study the adsorption capability of metal-deposited graphene adsorbent. Calculation results revealed that Pd, Pt, Au, and Ag atoms and nanoclusters bind strongly onto the SDG surface. In this study, benzene, furan and pyrrole bind in the pi-interaction mode using delocalized pi-electron in aromatic ring, while pyridine and thiophene favor X- interaction mode, donating lone pair electron from heteroatom. In terms of adsorption, pyridine VOC adsorption strengths to the TM-cluster doped SDG surfaces are Pt-4 (-2.11 eV) > Pd-4 (-2.05 eV) > Ag-4 (-1.53 eV) > Au-4 (-1.87 eV). Our findings indicate that TM-doped SDG is a suitable adsorbent material for VOC removal. In addition, partial density of states analysis suggests that benzene, furan, and pyrrole interactions with TM cluster are based on p-orbitals of carbon atoms, while pyridine and thiophene interactions are facilitated by hybridized sp(2)-orbitals of heteroatoms. This work provides a key insight into the fundamentals of VOCs adsorption on carbon-based adsorbent. (C) 2016 Elsevier B.V. All rights reserved.
机译：最近，全球挥发性有机化合物（VOC）排放量的增加与全球气候变化的加速和严重性有关。在这项工作中，我们使用密度泛函理论研究了通过改性碳基吸附剂去除VOC的性能。在此，包括Pd，Pt，Ag和Au在内的四种过渡金属（TM）沉积在单空位缺陷石墨烯（SDG）表面上，以提高吸附效率。用五种典型的VOCs（包括苯，呋喃，吡咯，吡啶和噻吩）研究了金属沉积石墨烯吸附剂的吸附能力。计算结果表明，Pd，Pt，Au和Ag原子与纳米团簇牢固地结合在SDG表面上。在这项研究中，苯，呋喃和吡咯通过芳香环中离域的pi电子以pi相互作用模式结合，而吡啶和噻吩则倾向于X相互作用模式，从杂原子中提供了孤对电子。在吸附方面，吡啶VOC对TM团簇掺杂的SDG表面的吸附强度为Pt-4（-2.11 eV）> Pd-4（-2.05 eV）> Ag-4（-1.53​​ eV）> Au-4（- 1.87 eV）。我们的发现表明，TM掺杂的SDG是去除VOC的合适吸附材料。此外，部分状态密度分析表明，TM簇与苯，呋喃和吡咯的相互作用基于碳原子的p-轨道，而杂原子的sp（2）-轨道的杂化促进了吡啶和噻吩的相互作用。这项工作提供了对VOC在碳基吸附剂上吸附的基础知识的关键见解。 （C）2016 Elsevier B.V.保留所有权利。

著录项

  • 来源
    《Applied Surface Science》 |2017年第2期|1712-1718|共7页
  • 作者

    Kunaseth Manaschai; Poldorn Preeyaporn; Junkeaw Anchalee; Meeprasert Jittima; Rungnim Chompoonut; Namuangruk Supawadee; Kungwan Nawee; Inntam Chan; Jungsuttiwong Siriporn;

  • 作者单位

    NSTDA, Natl Nanotechnol Ctr NANOTEC, Nanoscale Simulat Lab, Pathum Thani 12120, Thailand;

    Ubon Ratchathani Univ, Dept Chem, Fac Sci, Ubon Ratchathani 34190, Thailand|Ubon Ratchathani Univ, Ctr Excellence Innovat Chem, Fac Sci, Ubon Ratchathani 34190, Thailand;

    NSTDA, Natl Nanotechnol Ctr NANOTEC, Nanoscale Simulat Lab, Pathum Thani 12120, Thailand;

    NSTDA, Natl Nanotechnol Ctr NANOTEC, Nanoscale Simulat Lab, Pathum Thani 12120, Thailand;

    NSTDA, Natl Nanotechnol Ctr NANOTEC, Nanoscale Simulat Lab, Pathum Thani 12120, Thailand;

    NSTDA, Natl Nanotechnol Ctr NANOTEC, Nanoscale Simulat Lab, Pathum Thani 12120, Thailand;

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

    Ubon Ratchathani Univ, Dept Chem, Fac Sci, Ubon Ratchathani 34190, Thailand|Ubon Ratchathani Univ, Ctr Excellence Innovat Chem, Fac Sci, Ubon Ratchathani 34190, Thailand;

    Ubon Ratchathani Univ, Dept Chem, Fac Sci, Ubon Ratchathani 34190, Thailand|Ubon Ratchathani Univ, Ctr Excellence Innovat Chem, Fac Sci, Ubon Ratchathani 34190, Thailand;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    Volatile organic compounds; Single-vacancy defective graphene; DFT; Transition metal;

    机译：挥发性有机化合物;单空位缺陷石墨烯;DFT;过渡金属;

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