A DFT Study of the Ag-Doped h-BN Monolayer for Harmful Gases (NO2, SO2F2, and NO)

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…Sensor mechanisms, such as recovery time, dipole moment, work function, the natural charge before and after adsorption, and change in the charge transfer and conductivity between the adsorbate and the adsorbent, have been used in this study to better understand the conductivity, sensitivity and electronic properties of the studied materials in order to understand the mechanism of the gas sensing ability of the studied surfaces. 48 …”

Adsorption and Sensing Performance of Vented Gases from Lithium-Ion Batteries on Transition-Metal-Doped GeTe Nanosheets: A DFT Investigation

“…54 For considering the static electronic structure, the self-consistent loop energy, global orbital cutoff radius, and Fermi smearing were set as 10 −6 Ha, 5.0 Å, and 0.005 Ha, respectively. 55 The direct inversion of the iterative subspace was set as 6 to accelerate the convergence of the self-consistent field (SCF). 56 E ad reflects the adsorption capacity of the substrate.…”

“…In addition, double numerical plus polarization was set as the atomic orbital basis set, and the convergence criteria for energy, the maximum displacement, and the maximum force were selected as 10 –5 Ha (1 Ha = 27.212 eV), 5 × 10 –3 Å, and 2 × 10 –3 Ha/Å, respectively . For considering the static electronic structure, the self-consistent loop energy, global orbital cutoff radius, and Fermi smearing were set as 10 –6 Ha, 5.0 Å, and 0.005 Ha, respectively . The direct inversion of the iterative subspace was set as 6 to accelerate the convergence of the self-consistent field (SCF) …”

Theoretical analysis of the absorption of CO2 and CO on pristine and Al-doped C3B

“…19 Yoo et al developed a hydrogenated graphene sensor that shows enhanced sensitivity to NO 2 as the concentration of introduced defects is increased. 20 Inspired by the excellent gas sensing properties of graphenebased materials, scholars have investigated the gas sensing properties of two-dimensional nanostructured materials such as MoS 2 , 21,22 BN, [23][24][25] WS 2 , 26,27 C 3 N, [28][29][30] carbon phosphide 31 a Beijing Engineering Research Center of Industrial Spectrum Imaging, School of and chromium phosphorus. 32 Recently, hexagonal boron nitride has been fabricated experimentally with a geometric structure similar to graphene sheets.…”

“…Inspired by the excellent gas sensing properties of graphene-based materials, scholars have investigated the gas sensing properties of two-dimensional nanostructured materials such as MoS 2 , 21,22 BN, 23–25 WS 2 , 26,27 C 3 N, 28–30 carbon phosphide 31 and chromium phosphorus. 32 Recently, hexagonal boron nitride has been fabricated experimentally with a geometric structure similar to graphene sheets.…”