Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study

Abstract

The adsorption of five small gas molecules (CO, CO 2 , NO, NO 2 , and NH 3 ) on transition metal (TM)-modified ZrSe 2 monolayers (Au-ZrSe 2 and Pt-ZrSe 2 ) are studied based on first principles. The adsorption structure, adsorption energy (E ads ), electron transfer (Q t ), and density of states (DOS) with intrinsic ZrSe 2 , Au-ZrSe 2 , and Pt-ZrSe 2 monolayers are discussed, and their sensing performance is evaluated. The results show that the electrical conductivity of ZrSe 2 is obviously increased after Au and Pt atom modification. The intrinsic ZrSe 2 adsorbs the five kinds of gas molecules weakly, while ZrSe 2 modified by the Au or Pt atom improves the adsorption of the gas molecules in different degrees. Au-ZrSe 2 has the best adsorption effect on NO 2 gas molecules, while Pt-ZrSe 2 shows strong sensitivity to CO gas molecules. Moreover, Au-ZrSe 2 and Pt-ZrSe 2 are of great significance for the adsorption sensing mechanism and also offer prospective materials for the advancement of gas-sensitive sensors.

Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study

“…Meanwhile, the expression of Q can also be used to analyze the charge transfer between the doped TM atom and BS monolayer. 38 In a semiconductor, the conductance σ is exponentially dependent on the band gap E g due to the thermal excitation of carriers, and we have…”

“…Q > 0 indicates that gas molecules acquire electrons from the substrate surface, while Q < 0 denotes that gas molecules transfer electrons to the adsorbed substrate. Meanwhile, the expression of Q can also be used to analyze the charge transfer between the doped TM atom and BS monolayer …”

“…To handle this issue, methods like doping other atoms, introducing defects in suitable locations, molecular group functionalizing, and other modification techniques have been proposed. − Transition metal (TM) doping is one of the most widely used methods in gas sensing technology. It can provide active adsorption sites on nano surfaces, thereby enhancing the adsorption and sensing properties of two-dimensional materials. − Chen et al have shown that Ni-doped WS 2 has improved adsorption and sensing properties toward CO and C 2 H 2 molecules than pure WS 2 . Tang et al have reported that the adsorption and desorption performance of NbSe 2 for CO 2 and CH 4 gases can be greatly enhanced by doping of Ag, Pd, and Pt atoms …”

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

“…NO also has an effect on the formation of ground-level ozone, which is a harmful pollutant. Therefore, controlling and reducing emissions of nitric oxide is crucial for environmental and public health protection. , Ammonia (NH 3 ) has strong irritation and is widely used in various industries and applications, including agriculture, industrial processes, and healthcare. However, it is important to be cautious about excessive exposure to NH 3 , as when the concentration exceeds 50 ppm, NH 3 can cause serious irritation to the respiratory organs, eyes, and skin. , In addition to its stimulating effect, high concentrations of NH 3 in the atmosphere can also lead to catastrophic explosions.…”

“…10.1021/acs.langmuir.3c03282. The Supporting Information is available Geometric configuration of six metals at different adsorption sites on BN and geometric structure of gases adsorbed on the M-BN (M = Rh, Pd, Ag, Ir, Pt, Au) surface with different configurations (PDF)…”