TY - JOUR
T1 - Detection of Environmentally Toxic Molecules Using Carbon Nanotubes
T2 - A First-Principles Theoretical Study
AU - Fujimoto, Yoshitaka
AU - Saito, Susumu
N1 - Funding Information:
This work was partly supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy (Grant Number JPMXP0112101001), JSPS KAKENHI Grant Numbers JP17K05053, JP19H01823, and JP21K04876. Computations were partly done at Institute for Solid State Physics, the University of Tokyo, and at Global Scientific Information and Computing Center of the Tokyo Institute of Technology.
Publisher Copyright:
© 2022 Electrochemical Society Inc.. All rights reserved.
PY - 2022/3/1
Y1 - 2022/3/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85127479576&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85127479576&partnerID=8YFLogxK
U2 - 10.1149/1945-7111/ac5bab
DO - 10.1149/1945-7111/ac5bab
M3 - Article
AN - SCOPUS:85127479576
VL - 169
JO - Journal of the Electrochemical Society
JF - Journal of the Electrochemical Society
SN - 0013-4651
IS - 3
M1 - 037512
ER -
