Unveiling adsorption characteristics of Borophosphene monolayer: High electronic anisotropy and gas sensing performance

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 181, P. 108653 - 108653

Published: July 2, 2024

Language: Английский

---

Adsorption and sensing properties of Pd-doped Janus HfSSe monolayer for thermal runaway gases in lithium-ion batteries: A DFT study

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 855, P. 141572 - 141572

Published: Aug. 25, 2024

Language: Английский

---

Adsorption properties of HCN, NO, and NH ₃ on transition metal-doped AA-stacked bilayer graphene: first principle study

Molecular Physics, Journal Year: 2024, Volume and Issue: 123(4)

Published: July 29, 2024

In this study, the adsorption and sensing properties of pristine bilayer graphene Pd-, Ni-, Cu-, Zn-doped for HCN, NO, NH3 were investigated by density functional theory (DFT) calculations. The energies on – 0.241, 0.045, 2.99 eV, respectively, whereas transition metal-doped graphene, which possessed stronger chemical capacities, all greater than 0.5 eV. Among studied systems, HCN/Ni-BG, HCN/Zn-BG, NO/Pd-BG, NO/Ni-BG exhibited high electro-sensitivity, charge transfer, strong orbital hybridisation. HCN/Zn-BG NO/Pd-BG systems fast responses recovery times at certain temperatures. Furthermore, energy could be modulated applying an electric field to improve gas-sensitive performance.

Language: Английский

---

Adsorption and gas sensitivity of Janus SnSSe monolayers doped with transition metals to harmful gases: First principles Studies

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 703, P. 135197 - 135197

Published: Aug. 28, 2024

Language: Английский

---

DFT insights on the adsorption and sensing performance of TMO-MoSSe for oil dissolved gases

Materials Today Communications, Journal Year: 2024, Volume and Issue: unknown, P. 110561 - 110561

Published: Sept. 1, 2024

Language: Английский

---