First-principles study on the catalytic role of Ag in the oxygen adsorption of LaMnO3(001) surface

Zhou, Yongjun; Lü, Zhe; Guo, Pengzhen; Tian, Yuan; Huang, Xiao; Su, Wenhui

doi:10.1016/j.apsusc.2011.10.102

Cited by 15 publications

(9 citation statements)

References 26 publications

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“…Improved ORR activity has been obtained on numerous Ag‐decorated ceramic cathodes, i.e., Ag‐LSCF, Ag‐BSCF, Ag‐LSM, and Ag‐Bi 0.5 Sr 0.5 FeO 3− δ , etc. [97a,c,144] Since the Ag‐oxide‐pore TPB becomes the critical region where the ORR takes place, the use of nanosized Ag catalysts can effectively improve the ORR rate. [127c,146]…”

Section: Cathodesmentioning

confidence: 99%

Recent Progress on Advanced Materials for Solid‐Oxide Fuel Cells Operating Below 500 °C

et al. 2017

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Solid-oxide fuel cells (SOFCs) are electricity generators that can convert the chemical energy in various fuels directly to the electric power with high efficiency. Recent advances in materials and related key components for SOFCs operating at ≈500 °C are summarized here, with a focus on the materials, structures, and techniques development for low-temperature SOFCs, including the analysis of most of the critical parameters affecting the electrochemical performance of the electrolyte, anode, and cathode. New strategies, such as thin-film deposition, exsolution of nanoparticles from perovskites, microwave plasma heating, and finger-like channeled electrodes, are discussed. These recent developments highlight the need for electrodes with higher activity and electrolytes with greater conductivity to generate a high electrochemical performance at lower temperatures.

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Section: Cathodesmentioning

confidence: 99%

Recent Progress on Advanced Materials for Solid‐Oxide Fuel Cells Operating Below 500 °C

et al. 2017

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“…Its lattice parameters are a = b = c = 5.3778 Å, α = β = γ = 60.8° (see Figure 1b). Before studying NO adsorption, we needed to determine relative stabilities of the (011), (111), and (010) surfaces, which are the frequently discussed surface slabs in perovskites such as LaFeO 3 , LaMnO 3 , and SrTiO 3 [38,39,40,41,42]. The relative surface energy, E surf , can be determined using the following formula: E surf = (E slab − nE bulk )/2A.…”

Section: Computational Methods and Modelsmentioning

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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“…In both cases molecule is in the charge state of superoxide O2 -. [10] 1.30 1.33 [10] 1.92 2.02 [10] -0.38 -0.21 [10] -0.13 -0.21 [10] 1.79 0.89 [10] 1.71 1.72 0.57 0.63 0.38 [10] Doping effect could be illustrated by means of difference electron density maps, plotted with respect to isolated adsorbate and undoped, as well as Ag-doped adsorbent. Thus, the interaction between the dopant and the surface is eliminated from the plots.…”

Section: 11molecular Adsorptionmentioning

confidence: 99%

“…Recent experimental studies [8,9] suggested Ag as an alternative. Zhou and co-authors [10,11] in their theoretical calculations have shown that on the MnO2-terminated (001) LaMnO3 (LMO) surface Ag-doping significantly increases oxygen adsorption energy. We also studied recently the effects of Ag adsorption at the LMO terminated surfaces for different catalyst concentrations [12].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface

Abuova

Mastrikov

Kotomin

et al. 2019

Journal of Elec Materi

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By means of the DFT method, oxygen adsorption was calculated on the Ag-doped MnO2and LaO-terminated LaMnO3 (001) surfaces. The catalytic effect of Ag-doping is shown by a comparison of adsorption energies, electron charge redistribution and interatomic distances for doped and undoped surfaces. Ag adsorption on MnO2 terminated surface increases the adsorption energy for both atomic and molecular oxygen. This increases their surface concentrations and could improve the fuel cell cathode efficiency. The opposite effect takes place at the LaO terminated surface. Due to large adsorption energies, adsorbed oxygen atoms are immobile and the oxygen reduction reaction rate is controlled by concentration and mobility of oxygen vacancies

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First-principles study on the catalytic role of Ag in the oxygen adsorption of LaMnO3(001) surface

Cited by 15 publications

References 26 publications

Recent Progress on Advanced Materials for Solid‐Oxide Fuel Cells Operating Below 500 °C

Recent Progress on Advanced Materials for Solid‐Oxide Fuel Cells Operating Below 500 °C

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

First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface

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