title: Can Silicon Carbide Nanotubes Sense Carbon Dioxide?
abstract: Detection of carbon dioxide (CO2) is very important in environmental, biological, and industrial processes. Recent experiment showed that carbon nanotubes can act as chemical sensors for detecting certain gaseous molecules such as NH3, NO2, and O2. Unfortunately, the intrinsic stability of CO2 makes its sensing by CNTs unsuccessful due to the rather weak adsorption energy on the tube surface. In the present Article, we study the CO2 adsorption on various zigzag (n,0) (n = 6, 8, 10, 12, and 18) single-walled SiC nanotubes to explore the possibility of the SiC tube as potential gas sensors for CO2-detection by density functional theory (DFT) calculations. It is found that tube diameter and CO2 coverage play important roles in the tube-CO2 interaction. A single CO2 can be chemisorbed to the Si-C bonds of SiCNT with appreciable adsorption energy and can draw significant charge transfer from the SiCNT. The adsorption energy decreases gradually with increased tube diameter. The addition of more CO2 molecules in different patterns has been considered for the exemplified (8,0) tube, and CO2 molecules prefer to be as far from each other as possible. With the increase of CO2 coverage, the interaction between CO2 molecules and tube becomes weaker, and up to eight CO2 molecules can be adsorbed on the tube. In addition, we find that the band gap is lowered to a different degree due to the different adsorption. Because of the sufficient charge transfer and high concentration of CO2, SiCNT could be a perfect material for efficiently detecting the CO2 molecule.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China, and Department of Chemistry, Harbin Normal University, Harbin 150080, People's Republic of China.
authors.forename: Jing-Xiang
authors.initials: JX
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China, and Department of Chemistry, Harbin Normal University, Harbin 150080, People's Republic of China.
authors.forename: Yi-Hong
authors.initials: YH
authors.lastname: Ding