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首页> 外文期刊>Applied Surface Science >Adsorption behaviors of HCN, SO_2, H_2S and NO molecules on graphitic carbon nitride with Mo atom decoration
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Adsorption behaviors of HCN, SO_2, H_2S and NO molecules on graphitic carbon nitride with Mo atom decoration

机译：HCN，SO_2，H_2S和钼碳氮化物中没有分子的吸附行为

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摘要

In this paper, we explored the adsorption structure, electronic states, and charge transfer of toxic gas molecules, including HCN, SO2, H2S and NO, on pristine and Mo atom embedded graphitic carbon nitride (g-C3N4) by first-principles calculations. Our results show that single Mo atom prefers to be embedded at the six-fold cavity with high stability. The adsorption of those gas molecules on pristine g-C3N4 monolayer exhibits weak interaction, while Mo atom doping can significantly enhance their adsorption energy. Partial density of states analysis illustrate strong hybridization among Mo-4d, gas molecule and g-C3N4. Charge transfer analysis indicates that HCN, SO2, and NO act as acceptors, while H2S acts as donor. The magnetism of g-C3N4/Mo also undergoes great change after the gas molecules adsorption. The adsorption of HCN, SO2, H2S makes the system exhibit semimetal properties, while the adsorption of NO produces much smaller magnetic moment. Therefore, the magnetism of the Mo/g-C3N4 can be modified by the gas molecule adsorption. Our calculations demonstrate that Mo decorated g-C3N4 monolayer can be a promising adsorbent for gas molecule and the variation of magnetic moment through gas adsorption can also be utilized.
机译：在本文中，我们通过第一原理计算探索了毒性气体分子的吸附结构，电子状态和毒性气体分子的电荷转移，包括HCN，SO2，H2S和NO，在原始和莫原子嵌入的石墨碳氮化物（G-C3N4）上。我们的研究结果表明，单一的莫原子更喜欢嵌入六倍的腔体，具有高稳定性。在原始G-C3N4单层上的那些气体分子的吸附表现出薄弱的相互作用，而Mo原子掺杂可以显着提高其吸附能量。局部分析的局部密度说明了Mo-4d，气体分子和G-C3N4之间的强杂交。电荷转移分析表明HCN，SO2和否充当受护者，而H2S则作为捐赠者。 G-C3N4 / Mo的磁性在气体分子吸附后也经历了很大的变化。 HCN，SO2，H2S的吸附使系统表现出半型性能，而NO的吸附产生了更小的磁矩。因此，可以通过气体分子吸附来改变Mo / G-C3N4的磁性。我们的计算表明，Mo装饰G-C3N4单层可以是用于气体分子的有希望的吸附剂，并且还可以使用通过气体吸附的磁矩的变化。

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  • 来源
    《Applied Surface Science》 |2020年第31期|144199.1-144199.7|共7页
  • 作者

    Xu Ying; Jiang Shu-Xian; Yin Wen-Jin; Sheng Wei; Wu Ling-Xi; Nie Guo-Zheng; Ao Zhimin;

  • 作者单位

    Hunan Univ Sci & Technol Sch Phys & Elect Sci Xiangtan 411201 Peoples R China;

    Hunan Univ Sci & Technol Sch Phys & Elect Sci Xiangtan 411201 Peoples R China;

    Hunan Univ Sci & Technol Sch Phys & Elect Sci Xiangtan 411201 Peoples R China;

    Hunan Univ Sci & Technol Sch Phys & Elect Sci Xiangtan 411201 Peoples R China;

    Hunan Univ Sci & Technol Sch Phys & Elect Sci Xiangtan 411201 Peoples R China;

    Hunan Univ Sci & Technol Sch Phys & Elect Sci Xiangtan 411201 Peoples R China;

    Guangdong Univ Technol Sch Environm Sci & Engn Inst Environm Hlth & Pollut Control Guangzhou 510006 Guangdong Peoples R China;

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

    Graphitic carbon nitride; Removal of toxic gases; First-principles calculation;

    机译：石墨氮化物;去除有毒气体;第一原理计算;

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