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

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

doi:10.1016/j.cplett.2010.06.044

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

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

School of Physics and Electronic Science

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

The crystal structure of NH₃BH₃ 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.

Original language	English
Pages (from-to)	203-207
Number of pages	5
Journal	Chemical Physics Letters
Volume	495
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.06.044
State	Published - 10 Aug 2010

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10.1016/j.cplett.2010.06.044

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Kumar, R. S., Ke, X., Zhang, J., Lin, Z., Vogel, S. C., Hartl, M., Sinogeikin, S., Daemen, L., Cornelius, A. L., Chen, C., & Zhao, Y. (2010). Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation. Chemical Physics Letters, 495(4-6), 203-207. https://doi.org/10.1016/j.cplett.2010.06.044

@article{deefff3e8be3466e8d04bebcdc359833,

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

abstract = "The crystal structure of NH3BH3 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.",

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

year = "2010",

month = aug,

day = "10",

doi = "10.1016/j.cplett.2010.06.044",

language = "英语",

volume = "495",

pages = "203--207",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

Kumar, RS, Ke, X, Zhang, J, Lin, Z, Vogel, SC, Hartl, M, Sinogeikin, S, Daemen, L, Cornelius, AL, Chen, C & Zhao, Y 2010, 'Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: A combined X-ray, neutron and theoretical investigation', Chemical Physics Letters, vol. 495, no. 4-6, pp. 203-207. https://doi.org/10.1016/j.cplett.2010.06.044

TY - JOUR

T1 - Pressure induced structural changes in the potential hydrogen storage compound ammonia borane

T2 - A combined X-ray, neutron and theoretical investigation

AU - Kumar, Ravhi S.

AU - Ke, Xuezhi

AU - Zhang, Jianzhong

AU - Lin, Zhijun

AU - Vogel, Sven C.

AU - Hartl, Monika

AU - Sinogeikin, Stanislav

AU - Daemen, Luke

AU - Cornelius, Andrew L.

AU - Chen, Changfeng

AU - Zhao, Yusheng

PY - 2010/8/10

Y1 - 2010/8/10

N2 - The crystal structure of NH3BH3 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.

AB - The crystal structure of NH3BH3 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.

UR - https://www.scopus.com/pages/publications/77955425100

U2 - 10.1016/j.cplett.2010.06.044

DO - 10.1016/j.cplett.2010.06.044

M3 - 文章

AN - SCOPUS:77955425100

SN - 0009-2614

VL - 495

SP - 203

EP - 207

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

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