First principle study of processes modifying the conductivity of substoichiometric SnO2 based materials upon adsorption of CO from atmosphere

Plain DFT and hybrid HF‐DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces

“…Also, this computer code gives the possibility to utilize the 2D single-slab model, which may be more adequate for polar surfaces than the 3D periodic models. The LCAO approach has been successfully applied for investigation of various cassiterite [1,[7][8][9][10] and other metal-oxide surfaces [16][17][18]. A review of both PW and LCAO studies of adsorption on the perfect and reduced surfaces of metal oxides can be found in [19].…”

“…Particularly, appropriate quantum-mechanical calculations that employ periodic boundary conditions are an effective way to model oxide surfaces and the adsorption processes of molecules that occur on them. In the past few years, firstprinciples methods have made an increasingly significant contribution to understanding the nature of clean SnO 2 surfaces [1][2][3] and the interaction of these surfaces with adsorbed water [4][5][6], methanol [7], CO [8,9], and O 2 [10] molecules and metal atoms [11,12]. Most of these calculations [1-6, 11, 12] use the pseudopotential-plane-wave implementation of density-functional theory (DFT), in which the core orbitals are represented by pseudopotentials and only valence electrons are explicitly accounted for in the calculations.…”

Ab initio thermodynamic study of the SnO2(110) surface in an O2 and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO2

“…Compared to the CO sensing mechanism of SnO 2 (110) surface [43][44][45][46][47], the sensing properties strongly depends upon the concentration of oxygen in the ambient atmosphere: CO reacts with either directly stoichiometric surface or oxygen species O − 2 or O − , accompanying the release of electrons to the surface with or without formation of CO 2 [43].…”

A theoretical study on CO sensing mechanism of In-doped SnO2 (110) surface

“…Theoretically, the density functional theory (DFT) method has been successfully used to investigate the surface electronic structures [7][8][9][10] and the mechanism of adsorption on the surfaces [11][12][13][14][15][16][17][18][19]. The electronic structure of the CO adsorption on the SnO 2 (110) surface has been studied, and the result showed that the band structure and the order of the electronic levels were modified because of the CO adsorption [13]. Wang et al investigated the CO sensing property on the SnO 2 (110) surface under different oxygen concentration, and found that CO and adsorbed oxygen species O 2 -and O -interact and can form CO 2 in high oxygen concentration [15].…”

“…Due to its unique optical, catalytic and electrical properties, it has been applied in solar cells, catalysis, transparent electrodes, and particularly in gas sensor devices [1][2][3][4][5][6]. Theoretically, the density functional theory (DFT) method has been successfully used to investigate the surface electronic structures [7][8][9][10] and the mechanism of adsorption on the surfaces [11][12][13][14][15][16][17][18][19]. The electronic structure of the CO adsorption on the SnO 2 (110) surface has been studied, and the result showed that the band structure and the order of the electronic levels were modified because of the CO adsorption [13].…”