Adsorption properties of NO molecules on the hexagonal LaCoO<sub>3</sub>(0 0 1) surface: a density functional theory study

Liu, Zhijie; Wang, Yanxin; Gao, Hongwei

doi:10.1039/c7ra03213g

Cited by 5 publications

(1 citation statement)

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“…In order to explore catalytic mechanism, some work has been done to investigate the reaction between adsorbed NO molecule and LaCoO 3 surface by employing the density functional theory (DFT) method [12,21,22,23]. Liu et al [21] found that the adsorption of NO on the LaCoO 3 surface is accompanied by the formation of bonds such as Co-N, Co-O, and O-N. The surface reactivity of doped perovskites may have some differences from that of undoped perovskites.…”

Section: Introductionmentioning

confidence: 99%

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

Gao

2019

Materials

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Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO3 (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO3 (011) surface, the most stable adsorption site is hollow-top, which corresponds to the hollow-NO configuration in our study. After the substitution of La with Ce, the adsorption energy of hollow-NO configuration is increased. For the perfect CoO2-terminated LaCoO3 (011) surface, it is found that Co-NO configuration is the preferential adsorption structure. Its adsorption energy can also be enhanced after Ce doping. When NO molecule is adsorbed on the undoped and Ce-doped LaO-terminated LaCoO3 (011) surface with hollow-NO configuration, it serves as the acceptor and electrons transfer from the surface to it in the adsorption process. On the contrary, for the Co-NO configuration of undoped and Ce-doped CoO2-terminated LaCoO3 (011) surface, NO molecule becomes the donor and loses electrons to the surface.

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Section: Introductionmentioning

confidence: 99%

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

Gao

2019

Materials

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Influence of Ce doping on catalytic oxidation of NO on LaCoO3 (011) surface: A DFT study

Gao

2020

Applied Surface Science

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Degradation performance and mechanism of VOCs in asphalt by alkali metal-doped La2Ce2O7-based fluorite through pyroelectric and photocatalytic synergy

Huang,

Guan,

et al. 2024

Construction and Building Materials

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Adsorption properties of NO molecules on the hexagonal LaCoO₃(0 0 1) surface: a density functional theory study

Abstract: Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

Cited by 5 publications

References 44 publications

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

Influence of Ce doping on catalytic oxidation of NO on LaCoO3 (011) surface: A DFT study

Degradation performance and mechanism of VOCs in asphalt by alkali metal-doped La2Ce2O7-based fluorite through pyroelectric and photocatalytic synergy

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Adsorption properties of NO molecules on the hexagonal LaCoO3(0 0 1) surface: a density functional theory study

Abstract: Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

Cited by 5 publications

References 44 publications

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

Influence of Ce doping on catalytic oxidation of NO on LaCoO3 (011) surface: A DFT study

Degradation performance and mechanism of VOCs in asphalt by alkali metal-doped La2Ce2O7-based fluorite through pyroelectric and photocatalytic synergy

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Adsorption properties of NO molecules on the hexagonal LaCoO₃(0 0 1) surface: a density functional theory study