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

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

30 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 - Aug 10 2010
Externally published	Yes

Funding

The UNLV High Pressure Science and Engineering Center was supported by the US Department of Energy, National Nuclear Security Administration, under Co-operative agreement number DE-FC52-06NA26274. Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT is supported by CIW, CDAC, UNLV and LLNL through funding from DOE-NNSA, DOE-BES and NSF. APS is supported by DOE-BES, under Contract No. DE-AC02-06CH11357. The Lujan Neutron Scattering Center at the Los Alamos Neutron Science Center is funded by the Department of Energy’s Office of Basic Energy Science. The Los Alamos National Laboratory is operated by the Los Alamos National Security LLC under the DOE Contract of DE-AC52-06NA25396.

Funders	Funder number
CDAC
CIW
DOE-BES
DOE-NNSA
National Science Foundation	DE-AC02-06CH11357
U.S. Department of Energy
Basic Energy Sciences
National Nuclear Security Administration	DE-FC52-06NA26274
Lawrence Livermore National Laboratory
University of Nevada, Las Vegas

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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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

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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",

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

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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.

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DO - 10.1016/j.cplett.2010.06.044

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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

Abstract

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