Owing to the wide surface area, two-dimensional materials such as MoS 2 are being used
for chemical sensing of harmful gas molecules, which reduce the concentration of these …

The effects of single metal atom (Pt, Pd, Rh and Ru) adsorption on the photocatalytic
properties of anatase TiO 2 are investigated by means of the first-principles calculations …

The adsorption of O 3 molecule on the undoped and N-doped TiO 2/WSe 2 nanocomposites
was studied using first principles density functional theory calculations. O 3 interaction with …

Recent findings shed light on performing fundamental experiments for preparation of metal
monolayer stanene, which is a zero band gap semiconductor material with buckled …

The adsorption of phenol, hydrazine and thiophene molecules on the stanene monolayers
were investigated using the density functional theory calculations. Various adsorption …

The adsorption behaviors of SOx molecules on pristine and N-doped ZnO nanoparticles
were investigated using density functional theory calculations (DFT). The results suggest an …

Based on the density functional theory (DFT) calculations, we explored the sensing
capabilities and electronic structures of TiO 2/Stanene heterostructures as novel and highly …

Using density functional theory (DFT), we predict the NO-sensing performance of monolayer
MoS 2 (MoS 2-MLs) with and without MoS3-vacancy/S-vacancy defects. Our theoretical …

In this study, cupric oxide nanowires (CuO NWs) on patterned interdigitated electrodes
(PIEs) used as ozone (O 3) gas sensors, were successfully fabricated using thermal …

The structural and electronic properties of pristine and SO 2 adsorbed buckled tin nanotubes
were investigated using density functional theory calculations. The effects of SO 2 gas …