First-principles study of the hydrogen adsorption and diffusion on ordered Ni3Fe(111) surface and in the bulk

Li, Juan; Xie, Yangmin; Chen, Yexin; Wang, Bao-Wu; Zhao, Shengdun

doi:10.1016/j.intermet.2013.08.008

Cited by 6 publications

(4 citation statements)

References 36 publications

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“…Therefore, a1→b2→b4 is the most favorable diffusion path for surface to sub-surface layer diffusion, and H diffuses from the surface to sub-surface layer, through the nearest neighbor position, which is more favorable than the direct diffusion. However, this conclusion is similar to the result in literature [30], that is, the diffusion path of H atom on the surface of Ni 3 Fe (111) is similar.…”

Section: Resultssupporting

confidence: 92%

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Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

et al. 2018

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Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO3 (010) surface and their corresponding transition states. As shown from the results, the best storage positions of hydrogen are on the O top position of the LaFeO3 (010) surface and the interstice near the oxygen of the subsurface. In addition, the position of surface Fe atom can also store hydrogen, but H atom prefers to adsorb on O atom first. Whether the H atom is adsorbed on O or Fe atom, it is easy diffuse to the nearby more stable O atom. However, the diffusion between the Fe atoms is difficult to occur. The main diffusion path of the H atom from the surface to the subsurface is the process of inward layer by layer around the O atom. With the fracture of the old H–O bond and the formation of the new H–O bond, the H is around O atom to constantly repeat the process of a hopping-rotational diffusion. H diffuses through the nearest neighbor position, which is more favorable than the direct diffusion.

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Section: Resultssupporting

confidence: 92%

“…Therefore, if the barrier of 1.68 eV is crossed, H can diffuse from surface to the sub-surface layer, and once H enters the sub-surface layer, it will diffuse more easily downward. These results are similar to the conclusions in References [30,42]. The energy barriers for reverse diffusion are 0.23 eV, 0.52 eV and 0.33 eV, respectively.…”

Section: Resultssupporting

confidence: 91%

Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

et al. 2018

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“…Previous studies [38] have demonstrated that the outer electrons of hydrogen and the metal jointly form a conduction band after hydrogen penetrates into the metal, turning hydrogen into a positive ion. Normally, hydrogen exists in hydride in the form of negative ions, but when atomic hydrogen or ionic hydrogen come together, hydrogen molecules will be formed and exist in the form of hydrogen gas in the casing pipe.…”

Section: Effect Of Hydrogen On Stress Corrosive Crackingmentioning

confidence: 99%

A Study on the Influential Factors of Stress Corrosion Cracking in C110 Casing Pipe

Wang

Zeng

et al. 2022

Materials

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In this paper, we analyze the potential factors affecting the hydrogen sulfide type of stress corrosion cracking in C110 casing pipes. In order to further study these cracking factors, the methods of material property testing, scanning electron microscopy, XRD, TEM, and 3D ultra-depth-of-field were applied in the experiments. Besides that, an HTHP autoclave was independently designed by the laboratory to simulate the actual corrosion environment, and the potential factors affecting the stress corrosion cracking of C110 casing pipes were determined. The test results showed that the chemical composition, metallographic structure, hardness, and non-metallic inclusions of the two types of C110 casing pipes were all qualified. In fact, there remains a risk of stress corrosion cracking when the two kinds of C110 casing pipes serve under long-term field-working conditions. It is considered in this paper that the precipitates on the material surface, stress damage, and pitting corrosion are all critical factors affecting the stress corrosion cracking of casing pipes.

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“…The dissolution and diffusion behaviors of hydrogen in copper were investigated based on first-principles calculations in combination [8]. The adsorption and diffusion of hydrogen on ordered Ni 3 Fe(111) surface and in the bulk were studied by first-principles calculations based on density functional theory [9]. The hydrides of Rh were synthesized at the Institute of Solid State Physics, Russian Academy of Sciences for the first time [10,11], and RhH had a NaCl-type crystal structure with H atoms occupying every octahedral site in the face -centered cubic of rhodium lattice with the parameter a =4.010 Å.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of hydrogen diffusion in transition metal Rhodium

Bao

Cui

Wang

2015

J. Phys.: Conf. Ser.

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Abstract. In this study, the diffuse pattern and path of hydrogen in transition metal rhodium are investigated by the first-principles calculations. Density functional theory is used to calculate the system energies of hydrogen atom occupying different positions in rhodium crystal lattice. The results indicate that the most stable position of hydrogen atom in rhodium crystal lattice locates at the octahedral interstice, and the tetrahedral interstice is the second stable site. The activation barrier energy for the diffusion of atomic hydrogen in transition metal rhodium is quantified by determining the most favorable path, i.e., the minimum-energy pathway for diffusion, that is the indirect octahedral-tetrahedral-octahedral (O-T-O) pathway, and the activation energy is 0.8345eV. IntroductionResearch into the reaction of hydrogen with metals has attracted much attention because of potential applications as effective hydrogen storage materials [1], Ho K M et. al [2] studied the metal-hydrogen interactions in NbH by first-principles total energy calculations. And the transition metal-hydrogen systems have also attracted considerable interest for the unfilled d orbitals. Antonov V E [3] discussed the phase transformations, crystal and magnetic structures of high-pressure hydrides of d-metals, and obtained the conclusions that the high-pressure technique had been most effective in hydrogenation of the group VI-VIII transition metals, neither of which except Pd forms hydrides at low hydrogen pressures, and the hydrides formed at high pressures were shown to have close-packed metal sublattices with fcc, hcp or double hcp structures, in which hydrogen occupied octahedral interstitial positions. Then Pronsato M E et. al [4] investigated the electronic and bonding properties of iron monohydride using tight-binding method. We [5,6] had investigated the structural, electronic and magnetic properties of RhH alloy and PdHx with both cubic and tetrahedral structures based on abinitio total energy calculations.Hydrogen diffusion and migration in metals are important aspects to determine the behavior of hydrogen in metals. The diffusion of hydrogen in metals or alloys are also investigated by scientific workers. Diffusion of hydrogen in the α-phase Pd system was investigated by electrochemical methods [7], and the concentration of hydrogen in the metal was gradually increased by control of the electrode potential. The dissolution and diffusion behaviors of hydrogen in copper were investigated based on first-principles calculations in combination [8]. The adsorption and diffusion of hydrogen on ordered Ni 3 Fe(111) surface and in the bulk were studied by first-principles calculations based on density functional theory [9]. The hydrides of Rh were synthesized at the Institute of Solid State Physics, Russian Academy of Sciences for the first time [10,11], and RhH had a NaCl-type crystal structure with H atoms occupying every octahedral site in the face -centered cubic of rhodium lattice with the parameter a =4.010 Å. In this work, ...

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First-principles study of the hydrogen adsorption and diffusion on ordered Ni3Fe(111) surface and in the bulk

Cited by 6 publications

References 36 publications

Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

A Study on the Influential Factors of Stress Corrosion Cracking in C110 Casing Pipe

First-principles study of hydrogen diffusion in transition metal Rhodium

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