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Curvature dependence of single-walled carbon nanotubes for SO2 adsorption and oxidation

机译：单壁碳纳米管对SO2吸附和氧化的曲率依赖性

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摘要

Porous carbon-based catalysts showing high catalytic activity for SO2 oxidation to SO3 is often used in flue gas desulfurization. Their catalytic activity has been ascribed in many publications to the microporous structure and the effect of its spatial confinement. First principles method was used to investigate the adsorption and oxidation of SO2 on the inner and outer surface of single-walled carbon nanotubes (SWC-NTs) with different diameters. It is interesting to found that there is a direct correlation: the barrier for the oxidation O_SWCNT + SO2 -> SO3 + SWCNT monotonically decreases with the increase of SWCNTs' curvature. The oxygen functional located at the inner wall of SWCNTs with small radius is of higher activity for SO2 oxidation, which is extra enhanced by the spatial confinement effects of SWCNTs. These findings can be useful for the development of carbon-based catalysts and provide clues for the optimization and design of porous carbon catalysts. (C) 2017 Elsevier B.V. All rights reserved.
机译：在烟气脱硫中经常使用对SO2氧化成SO3具有高催化活性的多孔碳基催化剂。它们的催化活性已在许多出版物中归因于微孔结构及其空间限制的影响。采用第一原理方法研究了不同直径的单壁碳纳米管（SWC-NTs）内外表面上SO2的吸附和氧化。有趣的是，发现存在直接相关性：O_SWCNT + SO2-> SO3 + SWCNT的氧化势垒随SWCNTs曲率的增加而单调降低。直径小的SWCNT的内壁处的氧官能团具有较高的SO2氧化活性，而SWCNT的空间限制效应进一步增强了该功能。这些发现可用于碳基催化剂的开发，并为多孔碳催化剂的优化和设计提供线索。 （C）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2017年第may15期|364-369|共6页
  • 作者

    Chen Yanqiu; Yin Shi; Li Yueli; Cen Wanglai; Li Jianjun; Yin Huaqiang;

  • 作者单位

    Sichuan Univ, Inst New Energy & Low Carbon Technol, Chengdu 610065, Peoples R China;

    Sichuan Univ, Coll Architecture & Environm, Chengdu 610065, Peoples R China;

    Chengdu Zhongxiang Tianyu Environm Technol Co Ltd, Chengdu 610065, Peoples R China;

    Sichuan Univ, Inst New Energy & Low Carbon Technol, Chengdu 610065, Peoples R China;

    Sichuan Univ, Coll Architecture & Environm, Chengdu 610065, Peoples R China;

    Natl Engn & Technol Res Ctr Flue Gas Desulfurizat, Chengdu 610065, Peoples R China;

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

    First principles; CNTs; Catalytic oxidation; SO2; Epoxy;

    机译：第一性原理;碳纳米管;催化氧化;二氧化硫;环氧;

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