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

Journal Article · Fri Oct 22 00:00:00 EDT 2010 · Chem. Phys. Lett.

DOI:https://doi.org/10.1016/j.cplett.2010.06.044· OSTI ID:1002689

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]

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1. UNLV

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.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
• Sponsoring Organization: USDOE
• OSTI ID: 1002689
• Journal Information: Chem. Phys. Lett., Vol. 495, Issue (4-6) ; 08, 2010; ISSN 0009-2614
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

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