Investigation of crotonaldehyde adsorption on pure and Pd-decorated GaN nanotubes: A density functional theory study

The effect of Pd-decoration on the performance of a GaN nanotube (GaNNT) was investigated in detecting crotonaldehyde (CA) via density functional theory method. The interaction of the pure GaNNT with CA was weak, and the sensing response (SR) was approximately 4.2. The adsorption energy (Ead) of CA changed from −5.4 to −23.2 kcal/mol when a Pd atom was decorated onto the surface of the GaNNT and the SR increased to 94.3 as well. At 298 K, the recovery time for the desorption of CA from the Pd-decorated GaNNT surface was 8.0 s. Finally, the Pd-decorated GaNNT was found to be a promising sensor for CA with high sensitivity.