Open AccessDetection of Environmentally Toxic Molecules Using Carbon Nanotubes: A First-Principles Theoretical Study
Author(s) -
Yoshitaka Fujimoto,
Susumu Saito
Publication year - 2022
Publication title -
journal of the electrochemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.258
H-Index - 271
eISSN - 1945-7111
pISSN - 0013-4651
DOI - 10.1149/1945-7111/ac5bab
Subject(s) - adsorption , carbon nanotube , molecule , conductance , density functional theory , chemical physics , chemistry , nanotechnology , doping , materials science , carbon fibers , quantum , computational chemistry , chemical engineering , organic chemistry , physics , composite number , optoelectronics , condensed matter physics , engineering , composite material , quantum mechanics
The adsorption process of environmentally harmful (CO 2 ), toxic (CO, NO and NO 2 ) and common (O 2 and N 2 ) 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, NO 2 and O 2 molecules can strongly bind on the B-doped (10,0) CNTs while only NO and NO 2 molecules 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 NO 2 molecules in air is discussed.