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Adsorption mechanism of typical VOCs on pristine and Al-modified MnO_2 monolayer

机译：典型VOCS对原始和修饰MNO_2单层的吸附机制

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摘要

Layered MnO2 is widely concerned due to its excellent adsorption performance of volatile organic compounds (VOCs). In this work, the first-principles calculations were carried out to thoroughly investigate the adsorption mechanism of typical VOCs (formaldehyde, benzene and methyl chloride) on pristine and Al-modified MnO2 monolayer surfaces. The result shows that there are weak physical interactions between VOCs molecules and MnO2 monolayer, however, the modification by Al atom dramatically enhance these interactions, which can be classified as chemical adsorption. Specifically, the best adsorption performance occurs in the adsorption process of benzene molecule on the Al-modified MnO2 monolayer (with the adsorption energy of 2.416 eV). Besides, the difference of adsorption energy (-2.044 eV, nearly 10 times increase) between pristine MnO2 monolayer and Al-modified MnO2 monolayer demonstrates that the Al atom used for surface modification can dramatically enhance the adsorption performance of MnO2 layer for formaldehyde. Additionally, the projected density of state and charge density difference results confirm that Al atom plays a role of tie to connect these VOCs and MnO2 monolayer. Therefore, the Al-modified MnO2 monolayer is expected to be a promising VOCs adsorbent.
机译：由于其挥发性有机化合物（VOC）的优异吸附性能，分层MnO2广泛涉及。在这项工作中，进行了第一原理计算，以彻底研究典型VOC（甲醛，苯和甲基氯）对原始和Al-改性的MnO2单层表面的吸附机制。结果表明，VOCs分子和MNO2单层之间存在弱的物理相互作用，然而，通过Al原子的改性显着增强了这些相互作用，其可以被分类为化学吸附。具体地，在Al改性MnO2单层上的苯分子的吸附过程中发生最佳吸附性能（具有2.416eV的吸附能）。此外，原始MnO2单层和Al-修饰的MNO2单层之间的吸附能量（-2.044eV，近10倍增加）的差异证明用于表面改性的Al原子可以显着提高甲醛MnO2层的吸附性能。此外，突出的状态和充电密度差异结果证实，Al Atom发挥着系列的作用，以连接这些VOC和MNO2单层。因此，预计Al改性的MnO2单层将是有前途的VOCS吸附剂。

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  • 来源
    《Applied Surface Science》 |2021年第15期|148164.1-148164.8|共8页
  • 作者

    Cao Jiachun; Wu Fugen; Wen Minru; Peng Junhao; Yang Yan; Dong Huafeng;

  • 作者单位

    Guangdong Univ Technol Sch Environm Sci & Engn Waihuan Xi Rd 100 Guangzhou 510006 Peoples R China;

    Guangdong Univ Technol Sch Mat & Energy Waihuan Xi Rd 100 Guangzhou 510006 Peoples R China;

    Guangdong Univ Technol Sch Phys & Optoelect Engn Guangzhou 510006 Peoples R China;

    Guangdong Univ Technol Sch Phys & Optoelect Engn Guangzhou 510006 Peoples R China;

    Guangdong Univ Technol Sch Environm Sci & Engn Inst Environm Hlth & Pollut Control Guangzhou 510006 Guangdong Peoples R China|Synergy Innovat Inst GDUT Shantou 515041 Guangdong Peoples R China;

    Guangdong Univ Technol Sch Phys & Optoelect Engn Guangzhou 510006 Peoples R China;

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

    VOCs; MnO2; Two-dimensional (2D) materials; Al atom; Density functional theory (DFT);

    机译：VOCS;MNO2;二维（2D）材料;AL原子;密度函数理论（DFT）;

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