Sensing mechanism of SnO2(1 1 0) surface to H2: Density functional theory calculations

Advanced development of metal oxide nanomaterials for H2gas sensing applications

“…Remarkably, the exposure position and area of the crystal planes also influence the performance of the sensor. 189,190 Different crystal surfaces have different surface energies, 191 so the energy required for gas adsorption on its surface also varies. Since different exposure positions and areas will affect the number of oxygen vacancies in MOx, the more oxygen vacancies, the stronger macroscopic resistance modulation ability of the material, and the performance of the sensor will be enhanced.…”

First-Principles Insight Into Au-Doped MoS2 for Sensing C2H6 and C2H4

“…A negative adsorption energy represents spontaneous adsorption. The amount of charge transfer (Q t ) can be obtained based on the Mulliken analysis, and Q t is calculated by Equation ( 2) (Chen et al, 2015).…”

Acetone Sensing Properties and Mechanism of SnO2 Thick-Films

“…The (110) surface was cleaved from the optimized SnO 2 bulk, and a 10 Å vacuum was added to the layers. We chose the (110) surface of SnO 2 because this was the most thermodynamically stable surface and has been extensively studied both experimentally and theoretically [ 27 , 30 , 31 , 33 , 34 , 35 , 54 , 55 ]. The optimized SnO 2 (110) surface is shown in Figure 11 .…”

“…S. Singkammo et al [ 21 ] also developed Ni-doped SnO 2 sensors for the detection of acetone, in which the SnO 2 nanoparticles were prepared by spin-coating. The understanding of gas-surface interactions at the atomic level and the study of SnO 2 semiconductor gas sensor mechanisms have attracted more and more attention [ 27 , 28 , 29 , 30 , 31 , 32 , 33 ]. Among them, density functional methods have been successfully used to study surface geometry [ 27 , 28 , 29 , 30 , 31 ], the electronic and chemical properties of bulk and surface systems [ 32 ], and the reaction processes of adsorbents, such as H 2 [ 30 ], O 2 [ 33 ], NO x [ 34 ], and C 2 H 5 OH [ 35 ] on a stoichiometric or oxygen-deficient SnO 2 (110) surface.…”