Conductive Ytterbium Metal–Organic Framework Composite: A Lanthanide-Based Complex ORR Catalyst

Gonen, Shmuel; Lori, Oran; Zion, Noam; Elbaz, Lior

doi:10.1021/acs.jpcc.2c08444

Cited by 3 publications

(4 citation statements)

References 47 publications

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“…37 Gonen et al synthesized a metal-organic framework with Yb and benzene tricarboxylic acid as ligands, as an alternative electrocatalyst for the oxygen reduction reaction. 38 Miao and co-workers synthesized Yb 3+ doped perovskite, which had high electrocatalytic activity. 39 Li et al evaluated the ORR activity of rare-earth oxide electrocatalysts.…”

Section: Introductionmentioning

confidence: 99%

“…Previous studies have demonstrated the important role of heavy rare earth ytterbium in electrocatalysis . Gonen et al synthesized a metal-organic framework with Yb and benzene tricarboxylic acid as ligands, as an alternative electrocatalyst for the oxygen reduction reaction . Miao and co-workers synthesized Yb 3+ doped perovskite, which had high electrocatalytic activity .…”

Section: Introductionmentioning

confidence: 99%

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Density Functional Theory Calculations to Increase the Efficiency of Oxygen Electrode Catalysts from Ytterbium Single Atom Catalysts Using Nitrogen Solid Supports

Xu,

Liu,

et al. 2024

ACS Appl. Nano Mater.

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The research and design of oxygen electrode catalysts are of great significance for achieving carbon peak and carbon neutrality goals. In this study, a comprehensive study, including detailed stability, adsorption properties, electronic characteristics, and activity center configuration of ytterbium single-atom catalysts (YbN x -gra) loaded on two-dimensional nanomaterials under acidic conditions, was conducted according to density functional theory calculations. The results indicated that with the increase of nitrogen content, the efficiency of the ytterbium single-atom oxygen electrode catalysts using nitrogen solid supports was improved. There are several good linear relationships between the adsorption free energy of intermediates, such as ΔG OH * and ΔG OOH *, ΔG OH *, and ΔG O *. This provides a basis for the drawing of volcano maps and the rapid prediction of highly active catalysts. Due to the reaction selectivity of catalysts, the O* intermediates and 2OH* intermediates accompany the catalytic reaction. For catalytic activity, the YbN 4 -II catalyst showed the lowest overpotential of ORR which η ORR = 0.42 V. In particular, the η ORR and η OER of the YbN 3 -IV catalyst were as low as 0.58 and 0.41 V, respectively. The linear relationships and volcano plots indicate the feasibility of some YbN x -gra catalysts, making them promising candidates for oxygen electrode catalysts.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Calculations to Increase the Efficiency of Oxygen Electrode Catalysts from Ytterbium Single Atom Catalysts Using Nitrogen Solid Supports

Xu,

Liu,

et al. 2024

ACS Appl. Nano Mater.

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“…described the synthesis and characterization of lanthanide complex electrocatalysts with Yb as the central metal. These catalysts exhibit excellent ORR activity in alkaline solutions . Krtil et al discovered that compared to the benchmark IrO 2 , Yb catalysts exhibit outstanding OER activity and stability under the conditions of spray freeze-drying .…”

Section: Introductionmentioning

confidence: 99%

Yb-Modified Carbon-Based Bifunctional Oxygen Electrode Catalyst: A Density Functional Theory Study

Fu,

Xu,

Wang

et al. 2024

J. Phys. Chem. C

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The oxidation reduction reactions (ORR) and oxygen evolution reactions (OER) are crucial for the research of electrocatalysts. In this study, the single-atom catalysts (SACs) of Yb-doped graphene (YbN x C 3−x ) are extensively discussed using density functional theory (DFT), and the electronic properties of the active components are modulated by introducing OH axial ligands. By comparing the calculation results, it was found that the hydroxylation energy reduces the adsorption energy of the catalyst toward oxygen-containing intermediates, thereby effectively tuning the catalytic activity. In light of this, we designed two high-performance bifunctional electrocatalysts, YbN 2 C 1 −OH (η ORR = 0.51 V, η OER = 0.65 V) and YbN 3 C 0 −OH (η ORR = 0.51 V, η OER = 0.42 V). Finally, a volcano plot was constructed based on the scaling relationship to rapidly assess catalytic activity. These findings provide guidance for the development and design of potential rare-earth-based electrocatalysts.

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“…According to Hund’s rules, the atom itself can remain stable. At the same time, previous research had confirmed that the rare-earth atom ytterbium can be studied in electrocatalysis. − Therefore, we try to investigate the oxygen electrode rare-earth metal ytterbium single atom electrocatalysts theoretically.…”

Section: Introductionmentioning

confidence: 99%

Effect of Different N/C Coordination Electronic Structures on the Activity of Bifunctional Rare-Earth Ytterbium Electrocatalysts for Oxygen Electrodes

Xu,

Wang,

et al. 2024

Langmuir

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The research and development of bifunctional electrocatalysts for the oxygen electrode is of great significance to solve the problem of electrochemical energy. Herein, the effect of different structure−activity relationships on the performance of YbN x C y -gra catalysts was explored. The bifunctional activity of graphene with a vacancy defect supported by single-atom rareearth ytterbium was studied by density functional theory (DFT) calculations. We systematically analyzed the stability, electronic properties, and catalytic performance of potential bifunctional catalysts. The results showed that all catalysts were thermodynamically and kinetically stable. Under acidic conditions, YbN 2 C 2 -oppogra and YbN 2 C 2 -pen-gra showed good ORR activity, and their overpotentials were 0.53 and 0.65 V, respectively. In an alkaline environment, most of the Yb (OH) N x C y -gra catalysts showed excellent ORR and OER bifunctional catalytic activity. Their overpotentials were all below 0.6 V. In particular, the η ORR and η OER of the Yb (OH) N 4 C 0 -gra electrocatalyst were as low as 0.33 and 0.42 V. This verified the practicability and feasibility of hydroxyl-modified catalysts to enhance activity. This research provides theoretical insights into the further design and development of high-efficiency rare-earth-supported bifunctional catalysts.

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Conductive Ytterbium Metal–Organic Framework Composite: A Lanthanide-Based Complex ORR Catalyst

Cited by 3 publications

References 47 publications

Density Functional Theory Calculations to Increase the Efficiency of Oxygen Electrode Catalysts from Ytterbium Single Atom Catalysts Using Nitrogen Solid Supports

Density Functional Theory Calculations to Increase the Efficiency of Oxygen Electrode Catalysts from Ytterbium Single Atom Catalysts Using Nitrogen Solid Supports

Yb-Modified Carbon-Based Bifunctional Oxygen Electrode Catalyst: A Density Functional Theory Study

Effect of Different N/C Coordination Electronic Structures on the Activity of Bifunctional Rare-Earth Ytterbium Electrocatalysts for Oxygen Electrodes

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