Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde

Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube

“…Therefore, toxic molecule detection is of great importance. Among different methods, using nanostructures as adsorbents is an interesting topic because of their unique properties including high surface/volume ratio and very sensitive electronic properties [2][3][4][5][6][7].…”

Optimization of Pd content in ZnO microstructures for high-performance gas detection

“…Metal oxide semiconductor nanomaterials are good candidates for gas sensing, due to their particular advantages over the traditional ones, such as high sensibility, fast response, low power consumption, and portability [2,3]. So far, a variety of metal oxide semiconductors (e.g., SnO 2 , CuO, In 2 O 3 , and ZnO [4][5][6][7]) have been used as resistive gas sensors, exploiting the changes in the electrical conductivity of these materials upon exposure to gaseous mixture [8].…”

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

“…1, we have considered three kinds of the AlN nanotubes, including zigzag (5, 0) or Al 30 N 30 H 10 ,(8, 0) or Al 48 N 48 H16 , and (10, 0) or Al 60 N 60 H 20 that are generated from an Hsaturated tube through the respective breaking of the Al-H and N-H bonds. The charge density analysis using MPA analysis represents that the Al atoms of (5, 0),(8, 0), and(10, 0) AlN nanotubes are positively charged with values of 0.853, 0.855, and 0.860e and the N atoms are negatively charged with the same quantity.…”