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Effects of Alloying Element on Hydrogen Adsorption and Diffusion on α-Fe(110) Surfaces: First Principles Study

Based on first principles density functional theory (DFT) methods, this study employed the Cambridge Serial Total Energy Package (CASTEP) module within Materials Studio (MS) software under the generalized gradient approximation to investigate the adsorption, diffusion behavior, and electronic proper...

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Tallennettuna:
Päätekijät: Luying Zhang, Qingzhe Zhang, Peng Jiang, Ying Liu, Chen Zhao, Yuhang Dong
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: MDPI AG 2024-04-01
Sarja:Metals
Aiheet:
alloying element
α-Fe(110) surface
first principles
hydrogen adsorption
hydrogen diffusion
Linkit:https://www.mdpi.com/2075-4701/14/5/487
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