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Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations

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Abstract

The effects of substitutional Mo and Cr in β-phase VH0.5 and V1−xMxH0.5625 (M = Mo, Cr; x = 0, 0.0625, 0.125) on the site occupation and diffusion paths of hydrogen are investigated by quantum mechanical calculations based on density functional theory. Fundamental processes of the interstitial-assisted mechanisms are systematically figured out, and specific values of the site energies are obtained with zero-point energy (ZPE) corrections. Hydrogen atoms are found to occupy the octahedral (O) interstitial sites in β-phase (V + M)H0.5 in the ground state. Upon increasing the hydrogen concentration H/(V + M) higher than 0.5, the additional H atom prefers to reside at the tetrahedral (T) interstitial sites. The minimum energy paths of hydrogen diffusion are analyzed by the Nudged Elastic Band method with ZPE corrections. The site occupation energy and activation energy for each hydrogen diffusion path are found to be strongly influenced by the substitution of Mo or Cr into vanadium hydride. The results presented in this work indicate that the additional H prefers to migrate directly from T site to the nearest neighboring T site without crossing O site. The energy barriers in the order of 0.253–0.276 eV of hydrogen migration in the V1−xMxH0.5625 hydrides obtained from ab initio simulations are in good agreement with the experimental data by means of 1H NMR measurement.

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Acknowledgements

The authors are thankful to the project on the establishment of Master’s in Nanotechnology program of Vietnam Japan University for providing the facilities. This work was supported in part by a grant for research from Vietnam National University, Hanoi (VNU) under project number QG.15.09.

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Authors and Affiliations

  1. Nanotechnology Program, VNU Vietnam Japan University, My Dinh Campus, Nam Tu Liem, Hanoi, Vietnam

    Thi Viet Bac Phung, Van An Dinh, Oanh Hoang Nguyen & Yoji Shibutani

  2. National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, 305-8565, Japan

    Hiroshi Ogawa, Kohta Asano & Yumiko Nakamura

  3. Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University, Yamadaoka 2-1, Suita, Osaka, 565-0871, Japan

    Van An Dinh & Yoji Shibutani

  4. VNU University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi, Vietnam

    Oanh Hoang Nguyen

  5. Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan

    Etsuo Akiba

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  1. Thi Viet Bac Phung
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  2. Hiroshi Ogawa
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  3. Van An Dinh
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  7. Yumiko Nakamura
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Correspondence to Thi Viet Bac Phung.

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Phung, T.V.B., Ogawa, H., Dinh, V.A. et al. Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations. Theor Chem Acc 138, 16 (2019). https://doi.org/10.1007/s00214-018-2405-y

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