Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation

Kumar, Ravhi S; Ke, Xuezhi; Zhang, Jianzhong; Lin, Zhijun; Vogel, Sven C; Hartl, Monika; Sinogeikin, Stanislav; Daemen, Luke; Cornelius, Andrew L; Chen, Changfeng; Zhao, Yusheng

doi:10.1016/j.cplett.2010.06.044

Title: Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation

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Abstract

The crystal structure of NH{sub 3}BH{sub 3} was investigated using synchrotron high pressure X-ray diffraction (HPXRD) up to 27 GPa and neutron diffraction up to 5 GPa. Density functional theoretical (DFT) calculations were carried out simultaneously for comparison. The results confirm a pressure induced phase transition from the tetragonal I4mm phase to a high pressure orthorhombic Cmc21 phase around 1.22 GPa. Further increase of pressure above 8 GPa, we observed a second structural transition from Cmc21 to a triclinic P1 phase which are reversible with small hysteresis. The transition pressures and the bulk modulus obtained experimentally are in good agreement with theory.

Authors:

Kumar, Ravhi S; Ke, Xuezhi; Zhang, Jianzhong; Lin, Zhijun; Vogel, Sven C; Hartl, Monika; Sinogeikin, Stanislav; Daemen, Luke; Cornelius, Andrew L; Chen, Changfeng; Zhao, Yusheng ^[1]

UNLV

Publication Date:: Fri Oct 22 00:00:00 EDT 2010

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1002689

Resource Type:: Journal Article

Journal Name:: Chem. Phys. Lett.

Additional Journal Information:: Journal Volume: 495; Journal Issue: (4-6) ; 08, 2010; Journal ID: ISSN 0009-2614

Country of Publication:: United States

Language:: ENGLISH

Subject:: 08 HYDROGEN; 36 MATERIALS SCIENCE; 43 PARTICLE ACCELERATORS; AMMONIA; CRYSTAL STRUCTURE; FUNCTIONALS; HYDROGEN STORAGE; HYSTERESIS; NEUTRON DIFFRACTION; NEUTRONS; SYNCHROTRONS; X-RAY DIFFRACTION

Citation Formats


                    Kumar, Ravhi S, Ke, Xuezhi, Zhang, Jianzhong, Lin, Zhijun, Vogel, Sven C, Hartl, Monika, Sinogeikin, Stanislav, Daemen, Luke, Cornelius, Andrew L, Chen, Changfeng, Zhao, Yusheng, ECNU), CIW), and LANSCE). Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation.  United States: N. p., 2010. 
        Web.  doi:10.1016/j.cplett.2010.06.044.

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                    Kumar, Ravhi S, Ke, Xuezhi, Zhang, Jianzhong, Lin, Zhijun, Vogel, Sven C, Hartl, Monika, Sinogeikin, Stanislav, Daemen, Luke, Cornelius, Andrew L, Chen, Changfeng, Zhao, Yusheng, ECNU), CIW), & LANSCE). Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation.  United States.  https://doi.org/10.1016/j.cplett.2010.06.044

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                    Kumar, Ravhi S, Ke, Xuezhi, Zhang, Jianzhong, Lin, Zhijun, Vogel, Sven C, Hartl, Monika, Sinogeikin, Stanislav, Daemen, Luke, Cornelius, Andrew L, Chen, Changfeng, Zhao, Yusheng, ECNU), CIW), and LANSCE). 2010.  
        "Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation".  United States.  https://doi.org/10.1016/j.cplett.2010.06.044.

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@article{osti_1002689,

  title        = {Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation},

  author       = {Kumar, Ravhi S and Ke, Xuezhi and Zhang, Jianzhong and Lin, Zhijun and Vogel, Sven C and Hartl, Monika and Sinogeikin, Stanislav and Daemen, Luke and Cornelius, Andrew L and Chen, Changfeng and Zhao, Yusheng and ECNU) and CIW) and LANSCE)},

  abstractNote = {The crystal structure of NH{sub 3}BH{sub 3} was investigated using synchrotron high pressure X-ray diffraction (HPXRD) up to 27 GPa and neutron diffraction up to 5 GPa. Density functional theoretical (DFT) calculations were carried out simultaneously for comparison. The results confirm a pressure induced phase transition from the tetragonal I4mm phase to a high pressure orthorhombic Cmc21 phase around 1.22 GPa. Further increase of pressure above 8 GPa, we observed a second structural transition from Cmc21 to a triclinic P1 phase which are reversible with small hysteresis. The transition pressures and the bulk modulus obtained experimentally are in good agreement with theory.},

  doi          = {10.1016/j.cplett.2010.06.044},

  url          = {https://www.osti.gov/biblio/1002689},
  journal      = {Chem. Phys. Lett.},

  issn         = {0009-2614},

  number       = (4-6) ; 08, 2010,

  volume       = 495,

  place        = {United States},

  year         = {Fri Oct 22 00:00:00 EDT 2010},

  month        = {Fri Oct 22 00:00:00 EDT 2010}

}

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