Pt-Doped HfS₂ Monolayer as a Novel Sensor and Scavenger for Dissolved Gases (H₂, CO₂, CH₄, and C₂H₂) in Transformer Oil: A Density Functional Theory Study

Adsorption of LIBs Thermal Runaway Gases on TM-Decorated HfS2 Surface: A DFT Study

“…In addition, it can be seen from PDOS that the valence band is mainly contributed by the S-3p orbit, and the conduction band is mainly contributed by the Hf-5d orbit. These results are consistent with those reported previously …”

Au- and Pd-Doped SnS2 Monolayers for Lung Cancer Biomarkers (C3H6O, C6H6, and C5H8) Detection: A Density Functional Theory Investigation

“…To evaluate the reusability of the sensing material, we calculated the recovery time, which is the minimum time for gas desorption from the monolayer, is calculated. The recovery time (τ) ,, can be expressed as τ = v − 1 .25em e − E normala normald / k B T where v represents the attempt frequency ( v = 10 12 s –1 for visible light ,,, ), k B represents the Boltzmann constant ( k B = 8.617 × 10 –5 eV K –1 ,, ), and T represents temperature ( T = 300 K for room temperature).…”

“…In 2010, Andre Geim and Konstantin Novoselov were granted the Nobel Prize in Physics for their discovery of the carbon monolayer known as graphene, which sparked a new era in the development of gas sensors utilizing 2D monolayers. Since then, the gas sensing properties of graphene-like 2D materials, , stanene, silicene, , transition metal oxides (TMOs), − and transition metal dichalcogenides (TMDs) ,− have been substantially studied. Thanks to their superior semiconducting behavior, strong reactivity, high carrier mobility, and high surface-to-volume ratio, TMD monolayers, especially MoS 2 , MoSe 2 , and PtTe 2 , ,,,, have become a focus of attention for gas sensing applications. , Similar to TMDs, SnS 2 monolayer possesses desirable semiconducting characteristics with an indirect band gap of 1.57 eV, high on/off ratio of 10, 8 and exceptional carrier mobility of 50 m 2 V –1 s –1 ,, that are similar to TMD monolayers, indicating its effective application in gas sensing .…”

“…In 2010, Andre Geim and Konstantin Novoselov were granted the Nobel Prize in Physics for their discovery of the carbon monolayer known as graphene, 24 which sparked a new era in the development of gas sensors utilizing 2D monolayers. Since then, the gas sensing properties of graphene-like 2D materials, 25 , 26 stanene, 27 silicene, 28 , 29 transition metal oxides (TMOs), 30 − 32 and transition metal dichalcogenides (TMDs) 10 , 33 − 35 have been substantially studied. Thanks to their superior semiconducting behavior, strong reactivity, high carrier mobility, and high surface-to-volume ratio, TMD monolayers, especially MoS 2 , MoSe 2 , and PtTe 2 , 4 , 10 , 15 , 36 , 37 have become a focus of attention for gas sensing applications.…”