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首页> 外文期刊>Applied Surface Science >Adsorption mechanism of typical oxygen, sulfur, and chlorine containing VOCs on TiO_2 (001) surface: First principle calculations
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Adsorption mechanism of typical oxygen, sulfur, and chlorine containing VOCs on TiO_2 (001) surface: First principle calculations

机译：TiO_2（001）表面上典型的含氧，硫和氯的VOC的吸附机理：第一原理计算

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摘要

The photocatalytic degradation of volatile organic compounds has been gaining much interest in recent years to solve the long-standing problem of indoor air pollution. For this purpose, anatase TiO2 and its derivatives are regarded as potential photocatalyst materials. Thus, we study the adsorption mechanism of selected volatile organic compounds such as formaldehyde, methyl chloride, and carbon disulfide on TiO2 (0 0 1) surface using first principle calculations to comprehend their surface interaction and catalytic degradation in depth. The study suggests that formaldehyde interacts with TiO2 (0 0 1) surface through chemical bonds that form a saddle-like structure exhibiting a high adsorption energy value (0.543 eV). It can be inferred that the fivefold coordinated Ti-5c and twofold coordinated O-2c atoms are the only adsorption sites on TiO2 (0 0 1) surface. However, significant variations are observed for chloride and sulfur containing groups. For instance, the methyl chloride and carbon disulfide physisorbed on the surface of TiO2 (0 0 1) without any chemical bond formation exhibits low adsorption energy values. The results are further confirmed by calculating the corresponding density of states, and electron density differences in all cases. This study provides a detailed investigation of various VOCs on the surface of TiO2 (0 0 1), which provides further insight into the construction of photocatalytic materials for the photodegradation of VOCs.
机译：近年来，挥发性有机化合物的光催化降解已引起人们的广泛关注，以解决长期存在的室内空气污染问题。为此，锐钛矿型TiO 2及其衍生物被认为是潜在的光催化剂材料。因此，我们使用第一性原理计算研究了选定的挥发性有机化合物（例如甲醛，氯甲烷和二硫化碳）在TiO2（0 0 1）表面上的吸附机理，以了解它们的表面相互作用和深度催化降解。研究表明，甲醛通过化学键与TiO2（0 0 1）表面相互作用，形成形成鞍状结构，表现出高吸附能值（0.543 eV）。可以推断，五重配位的Ti-5c和二重配位的O-2c原子是TiO2（0 0 1）表面上唯一的吸附位点。然而，观察到含氯和含硫基团的显着变化。例如，物理吸附在TiO2（0 0 1）表面上的氯甲烷和二硫化碳没有任何化学键形成，因此其吸附能值较低。通过在所有情况下计算相应的状态密度和电子密度差，可以进一步确认结果。这项研究提供了对TiO2（0 0 1）表面上各种VOC的详细研究，从而进一步了解了用于VOC光降解的光催化材料的构造。

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  • 来源
    《Applied Surface Science》 |2019年第31期|222-230|共9页
  • 作者

    Mahmood Asad; Shi Gansheng; Xie Xiaofeng; Sun Jing;

  • 作者单位

    Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China;

    Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China;

    Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China;

    Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    VOCs; TiO2 (001) surface; Formaldehyde; Methyl chloride; DFT;

    机译：VOCs;TiO2（001）表面;甲醛;氯甲烷;DFT;

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