• 文献标题:   The coupling of graphene, graphitic carbon nitride and cellulose to fabricate zinc oxide-based sensors and their enhanced activity towards air pollutant nitrogen dioxide
  • 文献类型:   Article
  • 作  者:   XIAO HM, HOU YC, GUO YR, PAN QJ
  • 作者关键词:   graphene, gc 3 n 4 cellulose, zinc oxide based sensor, thermodynamic, gas sensing mechanism, environmental pollutant no 2, dft calculation
  • 出版物名称:   CHEMOSPHERE
  • ISSN:   0045-6535 EI 1879-1298
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.chemosphere.2023.138325 EA MAR 2023
  • 出版年:   2023

▎ 摘  要

It is desirable but challenging to sense toxic nitrogen dioxide (NO2) for it has become one of the most prominent air pollutants. Zinc oxide-based gas sensors are known to detect NO2 gas efficiently, however, the sensing mechanism and involved intermediates structures remain underexplored. In the work, a series of sensitive ma-terials, including zinc oxide (ZnO) and its composites ZnO/X [X = Cel (cellulose), CN (g-C3N4) and Gr (gra-phene)] have been comprehensively examined by density functional theory. It is found that ZnO favors adsorbing NO2 over ambient O2, and produces nitrate intermediates; and H2O is chemically held by zinc oxide, in line with the non-negligible impact of humidity on the sensitivity. Of the formed composites, ZnO/Gr exhibits the best NO2 gas-sensing performance, which is proved by the calculated thermodynamics and geometrical/electronic struc-tures of reactants, intermediates and products. The interfacial interaction has been elaborated on for composites (ZnO/X) as well as their complexes (ZnO-and ZnO/X-adsorbates). The current study well explains experimental findings and opens up a way to design and unearth novel NO2 sensing materials.