Detection of Environmentally Toxic Molecules Using Carbon Nanotubes: A First-Principles Theoretical Study

Yoshitaka Fujimoto, Susumu Saito

研究成果: ジャーナルへの寄稿学術誌査読

抄録

The adsorption process of environmentally harmful (CO2), toxic (CO, NO and NO2) and common (O2and N2) molecules in air on boron and nitrogen-doped carbon nanotubes (CNTs) and its effects on quantum transport are studied using the first-principles density-functional calculations combined with the quantum transport method. It is found that CO, NO, NO2and O2molecules can strongly bind on the B-doped (10,0) CNTs while only NO and NO2molecules are strongly adsorbed on the N-doped (10,0) CNTs in air. Quantum transport properties of (10,0) CNTs regarding the adsorption of the molecules are quantitatively investigated, and it is found that the adsorption of the molecules changes sizably the quantum conductance of the CNTs, which depends on the types of the adsorbed molecules. The origin associated with the wide variation of the quantum conductance induced by the molecular adsorption is revealed, and the possibility to selectively detect toxic CO, NO, and NO2molecules in air is discussed.

本文言語英語
論文番号037512
ジャーナルJournal of the Electrochemical Society
169
3
DOI
出版ステータス出版済み - 3月 1 2022
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 再生可能エネルギー、持続可能性、環境
  • 表面、皮膜および薄膜
  • 電気化学
  • 材料化学

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