DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes

Shin, Dongyun; Lim, Dong‐Hee

doi:10.1016/j.apsusc.2023.156449

Cited by 5 publications

(2 citation statements)

References 66 publications

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“…Generally, the alloying with the higher electronegativity can exchange the charges with Ta remarkably, resulting in a stronger interaction and thus stronger metallic bonds between them . The stronger the metallic bonds are, the more stable is the surface, and the lower is the surface energy density. , Therefore, the close relationship between the surface energy density and electronegativity can be ascribed to the bonding and interaction between atoms. Figure e–h shows the projected crystal orbital Hamilton population (pCOHP) and the integral pCOHP (IpCOHP) of Ta alloys .…”

Section: Resultsmentioning

confidence: 99%

“…52 The stronger the metallic bonds are, the more stable is the surface, and the lower is the surface energy density. 56,57 Therefore, the close relationship between the surface energy density and electronegativity can be ascribed to the bonding and interaction between atoms. Figure 4e−h shows the projected crystal orbital Hamilton population (pCOHP) and the integral pCOHP (IpCOHP) of Ta alloys.…”

Section: Descriptors For Corrosion Resistance Of Ta Alloysmentioning

confidence: 99%

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Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example

Lv,

Gao,

Luo

et al. 2024

J. Phys. Chem. C

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Proton exchange membrane water electrolysis (PEMWE) is one of the potential strategies to generate green hydrogen energy, and anticorrosive coatings are mandatory to protect the bipolar plates, an important component of PEMWE. However, it is still challenging to explore the high-corrosion-resistance coatings by trial and error. In this paper, the corrosion properties of Ta and its alloys as examples are studied theoretically; in particular, the influences of crystal planes and alloying elements on the corrosion resistance have been studied systematically. Four descriptors, surface energy density ξ, work function τ, electronic descriptor ψ, and d band center ς, are proposed to screen the high-corrosion-resistance coatings. It is found that the electronic descriptor ψ can well predict the atomic escape energy and thus the corrosion resistance of Ta-based binary alloys with the coefficient of determination R 2 of 0.804 and 0.949, respectively. Among them, TaW and TaCr alloys exhibit the most excellent corrosion resistance with the lowest I corr (<1.59 × 10 −7 A cm −2 ) and the highest U corr (> −0.011 V vs SHE) because of the largest −IpCOHP values and thus the strongest binding strength. The screening method is also applicable to the other alloys.

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Section: Resultsmentioning

confidence: 99%

Section: Descriptors For Corrosion Resistance Of Ta Alloysmentioning

confidence: 99%

Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example

Lv,

Gao,

Luo

et al. 2024

J. Phys. Chem. C

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Textured RuIrAgMnO₂ Oxides With Preferentially Orientated (110) Facet by Concerted Shaping of Ag and Mn for Stable Acid Water Oxidation

Zhang,

Sun,

Liu

et al. 2024

Adv Funct Materials

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Entropy‐based polymetallic oxides with configurational entropy, structure flexibility, and crystallographic orientation have been regarded as promising catalysts for oxygen evolution reaction (OER), due to their electronic energy band occupation, composition ligand stabilization, and “cocktail” effect. Herein, a rutile RuIrAgMnO2 oxide with an orientation along the (110) facets is first fabricated by a low‐temperature directional co‐pyrolysis strategy of metal salts on Ti foil at 300 °C. The quaternary oxide exhibits a texture coefficient of 1.13 along (110) facet, resulting from concerted shaping of Ag and Mn components presenting a vibrational entropy of 1.13 R (R is the gas content). In 0.5 m H2SO4, it displays an overpotential of 171 mV at 10 mA cm−2 for OER, running at a voltage for 340 h at 100 mA cm−2. The remarkably improved performance can be associated with the presence of the preferred (110) facets with in‐plane strains, which activate and stabilize OER process via electronic energy band reconstruction. More interestingly, the preferential orientation prevents the diffusion or dissolution of active metal ions caused by entropy‐dependent energy barriers, ensuring long‐term stability. This work can pave the way for entropy‐driven polymetallic oxides with optimal structures, disrupting the trade‐off between activity and stability in water oxidation.

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Low-coordinated platinum material for hydrogenation of m-dinitrobenzene to m-phenylenediamine

Han

et al. 2023

Applied Surface Science

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DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes

Cited by 5 publications

References 66 publications

Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example

Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example

Textured RuIrAgMnO₂ Oxides With Preferentially Orientated (110) Facet by Concerted Shaping of Ag and Mn for Stable Acid Water Oxidation

Low-coordinated platinum material for hydrogenation of m-dinitrobenzene to m-phenylenediamine

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DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes

Cited by 5 publications

References 66 publications

Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example

Theoretical Screening of Transition Metal Alloys with High Corrosion Resistance: The Case of Ta-Based Alloys as an Example

Textured RuIrAgMnO2 Oxides With Preferentially Orientated (110) Facet by Concerted Shaping of Ag and Mn for Stable Acid Water Oxidation

Low-coordinated platinum material for hydrogenation of m-dinitrobenzene to m-phenylenediamine

Contact Info

Product

Resources

About

Textured RuIrAgMnO₂ Oxides With Preferentially Orientated (110) Facet by Concerted Shaping of Ag and Mn for Stable Acid Water Oxidation