An atomic-level strategy for the design of a low overpotential catalyst for Li−O2 batteries

Kim, Hyungjin; Jung, Sung Chul; Han, Young‐Kyu; Oh, Si Hyoung

doi:10.1016/j.nanoen.2015.03.030

Cited by 72 publications

(55 citation statements)

References 55 publications

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“…They found that the catalytic activity exhibits a volcano-like trend with oxygen adsorption energy and that Pt and Pd perform high Li-ORR catalytic activities, which is in close agreement with Y. Lu et al's work [55]. According to the free energy change of the first step, 3 Co exhibits remarkably high ORR and OER catalytic activities, which are ascribed to the high Li and low LiO 2 adsorption energies, compared to pure Pt [58]. However, the equilibrium potential of the discharging voltage for the overall reaction is given by:…”

Section: Oxygen/nitrogen Reduction Reactionsupporting

confidence: 74%

“…Specifically, when the metal surface undergoes a compressive or tensile strain, the overlap of the d band will either increase or decrease, which changes the d bandwidths and thus the adsorption energy between alloy and oxygen. The shift of the d band on alloying has a great effect on the catalytic activity, which may lead to higher catalytic activity than pure metal [50,51,58,72,73]. I. Spanos and M. Arenz et al used pair distribution function (PDF) analysis and X-ray diffraction (XRD) to investigate the effect of structural disorder in Pt x Co 1-x bimetallic nanoparticles on ORR activity [74].…”

Section: Tolerance Factor and E G -Electron Numbermentioning

confidence: 99%

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Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

Wang

Qiu

Song

et al. 2017

National Science Review

153

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Energy storage technologies, such as fuel cells, ammonia production and lithium-air batteries, are important strategies for addressing the global challenge of energy crisis and environmental pollution. Taking overpotential as a direct criterion, we illustrate in theory and experiment that the adsorption energies of charged species such as Li + +e − and H + +e − are a central parameter to describe catalytic activities related to electricity-in/electricity-out efficiencies. The essence of catalytic activity is revealed to relate with electronic coupling between catalysts and charged species. Based on adsorption energy, some activity descriptors such as d-band center, e g -electron number and charge-transfer capacity are further defined by electronic properties of catalysts that directly affect interaction between catalysts and charged species. The present review is helpful for understanding the catalytic mechanisms of these electrocatalytic reactions and developing accurate catalytic descriptors, which can be employed to screen high-activity catalysts in future high-throughput calculations and experiments.

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Section: Oxygen/nitrogen Reduction Reactionsupporting

confidence: 74%

Section: Tolerance Factor and E G -Electron Numbermentioning

confidence: 99%

Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

Wang

Qiu

Song

et al. 2017

National Science Review

153

View full text Add to dashboard Cite

show abstract

“…Density functional theory (DFT) calculations based on the first-principles were used to investigate the positive step reactions of single atom catalyst in LOBs. [62][63][64][65] The calculated free energy diagrams of the catalytic process at different potentials and reaction processes are shown in (Fig. 8).…”

Section: Resultsmentioning

confidence: 99%

Experimental And Theoretical Characteristic Of Single Atom Co-N-C Catalyst For Li-O2 Batteries

Gao-yang¹,

Dang²,

Hou³

et al. 2020

Eng. Sci.

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Single atom CoN -C can be used as a low-cost cathode catalyst for Li-O 2 batteries (LOBs) with abundant highly active sites and high efficient atom utilizations. In the present work, hierarchical porous single atom CoN -C catalyst was prepared through acid etching from a Co/Co-N-C intermediate, featuring an efficient slack of volume expansion, easy mass transmission via the interconnected carbon-framework, and sufficient surface area to accommodate discharge products. The single atom CoN -C catalyst exhibited a superior catalytic capacity for LOBs with a large specific capacity of 14075 mAh g-1 and a long cycle life of 340 cycles. The oxygen reduction reaction (ORR) / oxygen evolution reaction (OER) mechanisms of the discharge products of single atom CoN -C catalyst were identified by using density functional theory (DFT) calculations, showing avenues for improving the future design of single atom catalyst.

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“…In some reported cases, the catalytic activity was elevated for several times by using such a strategy [87,88]. Standing on the shoulders of those pioneers, calculations to reveal the catalytic mechanism of bi-metallic in Li-O 2 batteries were performed [89,90]. With the increasing Li + adsorption energy, the overpotential of ORR could be reduced, but the OER overpotential was increasing with the increasing of LiO 2 adsorption energy.…”

Section: Utilisation Of Bi-metallic Catalystsmentioning

confidence: 99%

Recent Progress on Catalysts for the Positive Electrode of Aprotic Lithium-Oxygen Batteries †

2019

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Rechargeable aprotic lithium-oxygen (Li-O2) batteries have attracted significant interest in recent years owing to their ultrahigh theoretical capacity, low cost, and environmental friendliness. However, the further development of Li-O2 batteries is hindered by some ineluctable issues, such as severe parasitic reactions, low energy efficiency, poor rate capability, short cycling life and potential safety hazards, which mainly stem from the high charging overpotential in the positive electrode side. Thus, it is of great significance to develop high-performance catalysts for the positive electrode in order to address these issues and to boost the commercialization of Li-O2 batteries. In this review, three main categories of catalyst for the positive electrode of Li-O2 batteries, including carbon materials, noble metals and their oxides, and transition metals and their oxides, are systematically summarized and discussed. We not only focus on the electrochemical performance of batteries, but also pay more attention to understanding the catalytic mechanism of these catalysts for the positive electrode. In closing, opportunities for the design of better catalysts for the positive electrode of high-performance Li-O2 batteries are discussed.

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An atomic-level strategy for the design of a low overpotential catalyst for Li−O2 batteries

Cited by 72 publications

References 55 publications

Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

Experimental And Theoretical Characteristic Of Single Atom Co-N-C Catalyst For Li-O2 Batteries

Recent Progress on Catalysts for the Positive Electrode of Aprotic Lithium-Oxygen Batteries †

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