Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride

Sato, Toyoto; Ramirez-Cuesta, Anibal J.; Daemen, Luke L.; Cheng, Yongqiang; Orimo, Shin-ichi

doi:10.1021/acs.inorgchem.7b02834

Title: Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride

Abstract

A complex hydride (LaMg₂NiH₇) composed of La³⁺, two Mg²⁺, [NiH₄]^4– with a covalently bonded hydrogen, and three H^– was formed from an intermetallic LaMg₂Ni via an intermediate phase (LaMg₂NiH_4.6) composed of La, Mg, NiH₂, NiH₃ units, and H atoms at tetrahedral sites. The NiH₂ and NiH₃ units in LaMg₂NiH_4.6 were reported as precursors for [NiH₄]^4– in LaMg₂NiH⁷ [Miwa et al. J. Phys. Chem. C 2016, 120, 5926–5931]. To further understand the hydrogen states in the precursors (the NiH₂ and NiH₃ units) and H atoms at the tetrahedral sites in the intermediate phase, LaMg₂NiH_4.6, we observed the hydrogen vibrations in LaMg₂NiH_4.6 and LaMg₂NiH₇ by using inelastic neutron scattering. A comparison of the hydrogen vibrations of the NiH₂ and NiH₃ units with that of [NiH₄]^4– shows that the librational modes of the NiH₂ and NiH₃ units were nonexistent; librational modes are characteristic modes for complex anions, such as [NiH₄]^4–. Furthermore, the hydrogen vibrations for the H atoms in the tetrahedral sites showed a narrower wavenumber range than that for H^– and a wider range than that for typical interstitial hydrogen. The results indicated the presence of intermediate hydrogen states before the formation of [NiH₄]^4– and H^–.

Authors:

^[1]; Ramirez-Cuesta, Anibal J. ^[2]; Daemen, Luke L. ^[3]; Cheng, Yongqiang ^[3]; Orimo, Shin-ichi ^[4]

Tohoku Univ., Sendai (Japan). Inst. for Materials Research
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division, Neutron Sciences Directorate
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division, Neutron Sciences Directorate
Tohoku Univ., Sendai (Japan). Inst. for Materials Research; Tohoku Univ., Sendai (Japan). WPI-Advanced Inst. for Materials Research

Publication Date:: 2017-12-26

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Laboratory Directed Research and Development (LDRD) Program; Japan Society for the Promotion of Science (JSPS)

OSTI Identifier:: 1422532

Grant/Contract Number:: AC05-00OR22725; 16K06766; 25220911

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 57; Journal Issue: 2; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Inelastic neutron scattering; complex hydride; hydrogen state

Citation Formats


                    Sato, Toyoto, Ramirez-Cuesta, Anibal J., Daemen, Luke L., Cheng, Yongqiang, and Orimo, Shin-ichi. Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.inorgchem.7b02834.

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                    Sato, Toyoto, Ramirez-Cuesta, Anibal J., Daemen, Luke L., Cheng, Yongqiang, & Orimo, Shin-ichi. Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride.  United States.  https://doi.org/10.1021/acs.inorgchem.7b02834

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                    Sato, Toyoto, Ramirez-Cuesta, Anibal J., Daemen, Luke L., Cheng, Yongqiang, and Orimo, Shin-ichi. Tue .  
"Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride".  United States.  https://doi.org/10.1021/acs.inorgchem.7b02834.  https://www.osti.gov/servlets/purl/1422532.

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@article{osti_1422532,

  title        = {Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride},

  author       = {Sato, Toyoto and Ramirez-Cuesta, Anibal J. and Daemen, Luke L. and Cheng, Yongqiang and Orimo, Shin-ichi},

  abstractNote = {A complex hydride (LaMg2NiH7) composed of La3+, two Mg2+, [NiH4]4– with a covalently bonded hydrogen, and three H– was formed from an intermetallic LaMg2Ni via an intermediate phase (LaMg2NiH4.6) composed of La, Mg, NiH2, NiH3 units, and H atoms at tetrahedral sites. The NiH2 and NiH3 units in LaMg2NiH4.6 were reported as precursors for [NiH4]4– in LaMg2NiH7 [Miwa et al. J. Phys. Chem. C 2016, 120, 5926–5931]. To further understand the hydrogen states in the precursors (the NiH2 and NiH3 units) and H atoms at the tetrahedral sites in the intermediate phase, LaMg2NiH4.6, we observed the hydrogen vibrations in LaMg2NiH4.6 and LaMg2NiH7 by using inelastic neutron scattering. A comparison of the hydrogen vibrations of the NiH2 and NiH3 units with that of [NiH4]4– shows that the librational modes of the NiH2 and NiH3 units were nonexistent; librational modes are characteristic modes for complex anions, such as [NiH4]4–. Furthermore, the hydrogen vibrations for the H atoms in the tetrahedral sites showed a narrower wavenumber range than that for H– and a wider range than that for typical interstitial hydrogen. The results indicated the presence of intermediate hydrogen states before the formation of [NiH4]4– and H–.},

  doi          = {10.1021/acs.inorgchem.7b02834},

  journal      = {Inorganic Chemistry},

  number       = 2,

  volume       = 57,

  place        = {United States},

  year         = {2017},

  month        = {12}

}

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Figure 1: Crystal structures of (a) LaMg₂NiH₇ and (b) LaMg₂NiH_4.6. Gray, orange, green, blue, and cyan circles and cyan tetrahedra indicate La, Mg, Ni, H (H^cov.), and H⁻ (H^tet.) atoms and the tetrahedral sites of H⁻ (H^tet.), respectively. The local atomic structures around Ni ([NiH₄]⁴⁻, NiH_1.9, and NiH_3.3) and Hmore »

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Title: Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride

Abstract

Citation Formats

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Inelastic Neutron Scattering Spectra from Lanthanum Dihydride and Lanthanum Trihydride
journal, May 1971

Vibrational spectroscopy and periodic DFT studies of LaMg2PdH7: A material with two types of hydride
journal, February 2009

Dihydrogen Bonding and Proton Transfer from MH and OH Acids to Group 10 Metal Hydrides [( ^{t Bu} PCP)MH] [ ^{t Bu} PCP = κ ³ -2,6-( t Bu ₂ PCH ₂ ) ₂ C ₆ H ₃ ; M = Ni, Pd]
journal, February 2016

Matrix infrared spectra and density functional calculations of transition metal hydrides and dihydrogen complexes
journal, January 2004

Raman, FTIR, Photoacoustic-Infrared, and Inelastic Neutron Scattering Spectra of Ternary Metal Hydride Salts A ₂ MH ₅ , (A = Ca, Sr, Eu; M = Ir, Rh) and Their Deuterides
journal, March 2012

The vibrational spectrum of magnesium hydride from inelastic neutron scattering and density functional theory
journal, April 2004

Stabilization of Electron-Dense Palladium−Hydrido Complexes in Solid-State Hydrides
journal, July 2000

Understanding composition–property relationships in Ti–Cr–V–Mo alloys for optimisation of hydrogen storage in pressurised tanks
journal, January 2014

Crystal chemistry and metal-hydrogen bonding in anisotropic and interstitial hydrides of intermetallics of rare earth (R) and transition metals (T), RT3 and R2T7
journal, January 2008

Neutron Instruments for Research in Coordination Chemistry: Neutron Instruments for Research in Coordination Chemistry
journal, January 2019

Hydrogen‐Release Reaction of a Complex Transition Metal Hydride with Covalently Bound Hydrogen and Hydride Ions
journal, January 2019