| Title: | Nitrogen-phosphorus codoped carbon nanotube sponges for detecting volatile organic compounds: experimental and DFT calculations |
| Author(s): | Martinez-Iniesta AD; Munoz-Sandoval E; Moran-Lazaro JP; Morelos-Gomez A; Lopez-Urias F; |
| Address: | "Division de Materiales Avanzados, IPICYT, Camino a la Presa San Jose 2055, Lomas 4a seccion, San Luis Potosi, S.L.P., 78216, Mexico. flo@ipicyt.edu.mx. Department of Computer Science and Engineering, CUValles, University of Guadalajara, Ameca, Jalisco 46600, Mexico. Global Aqua Innovation Center and Research Initiative for Supra-Materials, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan" |
| ISSN/ISBN: | 1463-9084 (Electronic) 1463-9076 (Linking) |
| Abstract: | "The sensing of harmful gases and vapors is of fundamental interest to control the industrial emissions and environmental contamination. Nitrogen/phosphorus codoped carbon nanotube sponges (NP-CNTSs) were used to detect ethanol, acetone, cyclohexane, isopropanol, and methanol. The NP-CNTSs were produced through the aerosol-assisted chemical vapor deposition (AACVD) method using acetonitrile and triphenylphosphine as precursors at 1020 degrees C. The sensors based on NP-CNTSs were tested with varying operating temperatures (25-100 degrees C) and gas vapor concentrations (5-50 ppm). For instance, for a gas vapor concentration of 30 ppm and an operating temperature of 65 degrees C, the sensors showed changes in the electrical resistance of 1.12%, 1.21%, 1.09%, 2.4%, and 1.34% for ethanol, acetone, cyclohexane, isopropanol, and methanol, respectively. We found that the response and recovery times for isopropanol gas vapor are up to 43.7 s and 95 s, respectively. The current sensor outperformed the sensors reported in the literature by at least two times in the response measurement. Additionally, we performed van der Waals density functional theory calculations to elucidate the role of nitrogen and phosphorous codoped single-walled carbon nanotubes (SWCNTs) and their interaction with the considered gas molecule. We analyzed the molecular adsorption energy, optimized structures, and the density of states and calculated the electrostatic potential surface for N-doped, P-doped, NP-codoped, and OH-functionalized NP-codoped metallic SWCNTs-(6,6) and semiconducting SWCNTs-(10,0). Adsorption energy calculations revealed that in most cases the molecules are adsorbed to carbon nanotubes via physisorption. The codoping in SWCNTs-(6,6) promoted structural changes in the surface nanotube and marked chemisorption for acetone molecules" |
| Notes: | "PubMed-not-MEDLINEMartinez-Iniesta, Armando D Munoz-Sandoval, Emilio Moran-Lazaro, Juan P Morelos-Gomez, Aaron Lopez-Urias, Florentino eng England 2023/01/06 Phys Chem Chem Phys. 2023 Jan 18; 25(3):2546-2565. doi: 10.1039/d2cp04983j" |
