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 3 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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