Direct observation of site-selective hydrogenation and spin-polarization in hydrogenated hexagonal boron nitride on Ni(111)

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1039/c6nr06308j

Аннотация: We report the structural analysis and spin-dependent band structure of hydrogenated boron nitride adsorbed on Ni(111). The atomic displacement studied by using the normal incidence X-ray standing wave (NIXSW) technique supports the H-B(fcc):N(top) model, in which hydrogen atoms are site-selectively chemisorbed on boron atoms and N atoms remain on top of Ni atoms. The distance between the Ni plane and nitrogen plane did not change after hydrogenation, which implies that the interaction between Ni and N is 3d-pi orbital mixing (donation and back-donation) even after hydrogenation of boron. The remaining pi* peaks in near-edge X-ray absorption fine structure (NEXAFS) spectra are a manifestation of the rehybridization of sp(2) into sp(3) states, which is consistent with the N-B-N bonding angle derived from NIXSW measurement. The SPMDS measurement revealed the spin asymmetry appearing on hydrogenated h-BN, which was originated from a p related orbital with back donation from the Ni 3d state. Even though the atomic displacement is reproduced by the density functional theory (DFT) calculation with the H-B(fcc):N(top) model, the experimental spin-dependent band structure was not reproduced by DFT possibly due to the self-interaction error (SIE). These results reinforce the site-selective hydrogenation of boron and pave the way for efficient design of BN nanomaterials for hydrogen storage.

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Издание

Журнал: NANOSCALE

Выпуск журнала: Vol. 9, Is. 6

Номера страниц: 2369-2375

ISSN журнала: 20403364

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

Авторы

  • Ohtomo Manabu (Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan; Fujitsu Labs Ltd, Atsugi, Kanagawa 2430197, Japan)
  • Yamauchi Yasushi (Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan; Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)
  • Sun Xia (Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China)
  • Kuzubov Alex A. (Siberian Fed Univ, 79 Svobodniy Ave, Krasnoyarsk 660041, Russia)
  • Mikhaleva Natalia S. (Siberian Fed Univ, 79 Svobodniy Ave, Krasnoyarsk 660041, Russia)
  • Avramov Pavel V. (Kyungpook Natl Univ, Coll Nat Sci, Dept Chem, Daegu 702701, South Korea)
  • Entani Shiro (Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)
  • Matsumoto Yoshihiro
  • Naramoto Hiroshi (Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)
  • Sakai Seiji (Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan; Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan)

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