First principles study of Ir3Ru, IrRu and IrRu3 catalysts for hydrogen oxidation reaction: Effect of surface modification and ruthenium content

Lile, Jeffrey Roshan De; Bahadoran, Ashkan; Liu, Qinglei; Lee, Seung Woo; Pak, Chanho; Zhang, Jiujun; Lee, Seung Geol

doi:10.1016/j.apsusc.2021.149002

Cited by 18 publications

(16 citation statements)

References 33 publications

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“…This result was consistent, in general, with previous DFT calculations used to estimate the HOR activity of Ir–Ru alloyed surfaces, as judged from the hydrogen binding energy. 17 By contrast, the Pak's group have reported that Ir–Ru/C with relatively high Ru contents (IrRu 4 or IrRu 2 ) exhibits enhanced HOR activity. 12–16 This may be explained by the possibility of Ir-rich shell formation, which was mentioned by the author.…”

Section: Resultsmentioning

confidence: 95%

“…12 Furthermore, according to the DFT calculations, the Ir shell-Ru-rich core nanostructure can promote the HOR. 17 Although the Ir shell-Ru core model structure, e.g. Ir/Ru(0001), which is fully covered by monolayer-thick Ir, was not tested in this study, the formation of the Ir-rich surface may be effective in achieving the high HOR activity of the Ir-Ru bimetallic system.…”

Section: Surface Characterizationmentioning

confidence: 98%

“…[12][13][14][15][16] Nevertheless, the detailed relationship between the alloy surface structures and catalytic properties of Ir-Ru as a PEMFC anode is elusive because of the complex alloy surface structures and compositions of the Ir-Ru/C anode catalyst. Although the HOR activity of the Ir-Ru bimetallic surface has been discussed on the basis of first-principles calculations, 17 no experimental studies using a well-defined surface of Ir-Ru alloys have been conducted to date. Furthermore, to the best of our knowledge, the H 2 O 2 generation behaviour of Ir-Ru systems has never been investigated.…”

Section: Introductionmentioning

confidence: 99%

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Hydrogen peroxide generation and hydrogen oxidation reactions of vacuum-prepared Ru/Ir(111) bimetallic surfaces

Hayashi

Kusunoki

Tomimori

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 95%

Section: Surface Characterizationmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Hydrogen peroxide generation and hydrogen oxidation reactions of vacuum-prepared Ru/Ir(111) bimetallic surfaces

Hayashi

Kusunoki

Tomimori

et al. 2022

Phys. Chem. Chem. Phys.

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“…The DFT has been applied successfully to chemistry, earth science, materials science, physics, and biology, including a variety of application areas from the design of drugs, [ 35,36 ] catalyst, [ 37–39 ] battery materials, [ 40,41 ] spintronics, [ 42 ] magnetic materials [ 43 ] to modern electronics. The success of the DFT in first‐principles modeling as the third pillar of science is well‐documented in the 2014 nature article "the top 100 papers" of all time.…”

Section: Widely Used First‐principles Methods To Study Polaronsmentioning

confidence: 99%

Polaron in TiO₂ from First‐Principles: A Review

Lile

Bahadoran

Zhou

et al. 2021

Advcd Theory and Sims

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Often the choice of semiconductor material for light‐chemical energy conversion in solar cell technology is TiO2 polymorphs. However, quantum‐mechanical phenomena of electron self‐trapping (polaron) in these polar semiconductors present a challenge to optimize their performance for absorption of solar radiation. The electron trapped in the defect site of the lattice may suppress the recombination of charge carriers and improve the efficiency of light‐chemical energy conversion. Therefore, it is crucial to study polarons in transition metal oxides and semiconductors using first‐principles methods to elucidate the nature of charge carriers and trapping sites for ameliorating the performance of energy conversion. In this work, a comprehensive review is presented using selected literature of polaron studies in TiO2 from first‐principles methods. Overview of the Landau–Pekar model to the recent development of ab initio theory of polaron is presented. The popular DFT+U approach and hybrid functional method are discussed to show the general way of studying polaron using ab initio methods. Introduction of electron‐phonon interaction and the ab initio theory of polaron are briefly presented Therefore, this review presents the development of first‐principles methods from Landau theory to the state‐of‐the‐art to study polarons using TiO2 as the toy model. Finally, conclusions and future perspectives are outlined.

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“…However, the current high cost of platinum carbon catalysts leads to little prospect of industrial application for fuel cells ( Durst et al, 2014 ; Zheng et al, 2015 ). Therefore, the development of catalysts with good performance, strong stability, and low price are of great significance for promoting the promotion of fuel cells ( Ishikawa et al, 2020 ; De Lile et al, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

Nano-Sized PtRu/C Electrocatalyst With Separated Phases and High Dispersion Improves Electrochemical Performance of Hydrogen Oxidation Reaction

et al. 2022

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Alloys and core-shell nanoparticles have recently received enormous attention which opened up new avenues for highly active catalysts. Despite considerable advances in this field, the majority of proposed approaches suffer from either complicated procedures or unstable structures, severely hindering their practical applications. Here, we successfully synthesized alloy electrocatalyst with separated phases, PtRu alloy nanoparticles robustly supported by carbon matrix (PtRu/C), using a convenient two-step solvothermal method. The constructed PtRu/C at different NaOH contents (0–1.25 mmol) were compared and electrochemical activity were evaluated by the hydrogen oxidation reaction (HOR). In contrast, the homogeneous distribution and minimum average size of Ru and Pt nanoparticles on carbon, appeared at approximately 4 nm, proving that PtRu/C-0.75 possessed abundant accessible active sites. The catalytic activities and the reaction mechanism were studied via electrochemical techniques. PtRu/C-0.75 has excellent activity due to its unique electronic structure and efficient charge transfer, with the largest j0 value of 3.68 mA cm−2 in the HOR.

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First principles study of Ir3Ru, IrRu and IrRu3 catalysts for hydrogen oxidation reaction: Effect of surface modification and ruthenium content

Cited by 18 publications

References 33 publications

Hydrogen peroxide generation and hydrogen oxidation reactions of vacuum-prepared Ru/Ir(111) bimetallic surfaces

Hydrogen peroxide generation and hydrogen oxidation reactions of vacuum-prepared Ru/Ir(111) bimetallic surfaces

Polaron in TiO₂ from First‐Principles: A Review

Nano-Sized PtRu/C Electrocatalyst With Separated Phases and High Dispersion Improves Electrochemical Performance of Hydrogen Oxidation Reaction

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First principles study of Ir3Ru, IrRu and IrRu3 catalysts for hydrogen oxidation reaction: Effect of surface modification and ruthenium content

Cited by 18 publications

References 33 publications

Hydrogen peroxide generation and hydrogen oxidation reactions of vacuum-prepared Ru/Ir(111) bimetallic surfaces

Hydrogen peroxide generation and hydrogen oxidation reactions of vacuum-prepared Ru/Ir(111) bimetallic surfaces

Polaron in TiO2 from First‐Principles: A Review

Nano-Sized PtRu/C Electrocatalyst With Separated Phases and High Dispersion Improves Electrochemical Performance of Hydrogen Oxidation Reaction

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Product

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Polaron in TiO₂ from First‐Principles: A Review