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

Yoshitaka Fujimoto, Susumu Saito

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number037512
JournalJournal of the Electrochemical Society
Volume169
Issue number3
DOIs
Publication statusPublished - Mar 1 2022
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'Detection of Environmentally Toxic Molecules Using Carbon Nanotubes: A First-Principles Theoretical Study'. Together they form a unique fingerprint.

Cite this