Energy profiles by DFT methods for CO and NO catalytic adsorption over ZnO surfaces

Galán, O.A.L.; Carbajal-Franco, G.

doi:10.1016/j.cattod.2019.08.003

Cited by 17 publications

(1 citation statement)

References 42 publications

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“…Fulfilling condition (ii) is perhaps a stronger constraint and will require a more exhaustive investigation on different material polymorphs and facets, as well as considering different chemical and physical conditions. For example, NO has been suggested to chemisorb on the ZnO (103) surface, resulting in the formation of a NO-metal hybrid state, which is an undesired outcome according to (ii). However, Breedon et al have observed a rather weak, although stable, interaction of NO with the (2110) crystal face of ZnO .…”

Section: Resultsmentioning

confidence: 99%

NO Degradation on the Anatase TiO₂ (001) Surface in the Presence of Water

et al. 2022

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Nitric oxide (NO) is known to degrade to nitric acid (HNO3) on anatase TiO2 facets under visible light irradiation in the presence of water. However, the exact role that water plays in this photoreaction is not fully understood. By employing the density functional theory (DFT) and time-dependent density functional tight binding (TD-DFTB), we show the viability of two suggested degradation pathways involving water. Both reaction pathways are triggered by a charge transfer excitation from the NO molecule to the TiO2 surface. In one of them, NO interacts with dissociated water molecules adsorbed on the surface to form HONO+, whereas for the second pathway, NO is oxidized to NO2 + by capturing one oxygen atom from the substrate. Both HONO and NO2 are known byproducts in the photodegradation of NO, which further react with adsorbed water to finally produce HNO3. We also demonstrate by means of nudged elastic band calculations that these reactions are unlikely to happen without illumination.

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Section: Resultsmentioning

confidence: 99%

NO Degradation on the Anatase TiO₂ (001) Surface in the Presence of Water

et al. 2022

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A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption

Sambare

Pawar²,

Shirsat

2023

Theor Chem Acc

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Using density functional theory, the structural and electronic con guration of transition metal atom (Co, Cr, Cu, Mn, Mo, and Nb) doped BiFeO 3 (BFO) perovskite for adsorption of CO gas molecules have been studied in a systematic way. A detailed analysis of energy, geometry and an electronic con guration of transition metal atoms doped in A site of BFO perovskite structure towards CO adsorption is carried out. The CO gas molecule adsorption phenomenon on transition metal-doped BFO are investigated in terms of adsorption energy after geometry optimization, adsorption distance, charge density difference, and the spectrum of the density of states. Our results revealed that CO gas is chemisorbed on Mo-doped BiFeO 3 perovskite structure. Also, calculation results indicates that CO preferably adsorbs on Mo-doped BiFeO 3 with an adsorption energy of -1.0532 eV. Further results from the Density of states plot (DOS) suggest that Mo-doped BFO (010) can be introduced as a promising candidate in chemiresistive gas sensing devices for detecting CO gas molecule.

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Catalytic Aspects of Pt/Pd Supported on ZnO Rods for Hydrogen Production in Methanol Steam Reforming

et al. 2022

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Energy profiles by DFT methods for CO and NO catalytic adsorption over ZnO surfaces

Cited by 17 publications

References 42 publications

NO Degradation on the Anatase TiO₂ (001) Surface in the Presence of Water

NO Degradation on the Anatase TiO₂ (001) Surface in the Presence of Water

A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption

Catalytic Aspects of Pt/Pd Supported on ZnO Rods for Hydrogen Production in Methanol Steam Reforming

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Energy profiles by DFT methods for CO and NO catalytic adsorption over ZnO surfaces

Cited by 17 publications

References 42 publications

NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water

NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water

A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption

Catalytic Aspects of Pt/Pd Supported on ZnO Rods for Hydrogen Production in Methanol Steam Reforming

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NO Degradation on the Anatase TiO₂ (001) Surface in the Presence of Water

NO Degradation on the Anatase TiO₂ (001) Surface in the Presence of Water