Filinchuk, Yaroslav
[UCL]
Nevidomskyy, A.H.
Chernyshov, D.
Dmitriev, V.
Structural evolution of a prospective hydrogen storage material, ammonia borane NH3 BH3, has been studied at high pressures up to 12 GPa and at low temperatures by synchrotron powder diffraction. At 293 K and above 1.1 GPa a disordered I4mm structure reversibly transforms into a new ordered phase. Its Cmc 21 structure was solved from the diffraction data; the positions of N and B atoms and the orientation of NH3 and BH3 groups were finally assigned with the help of density-functional theory calculations. Group-theoretical analysis identifies a single two-component order parameter, combining ordering and atomic displacement mechanisms, which link an orientationally disordered parent phase I4mm with ordered distorted Cmc 21, Pmn 21, and P 21 structures. We propose a generic phase diagram for NH3 BH3, mapping three experimentally found and one predicted (P 21) phases as a function of temperature and pressure, along with the evolution of the corresponding structural distortions. Ammonia borane belongs to the class of improper ferroelastics and we show that both temperature- and pressure-induced phase transitions can be driven to be of the second order. The role of N-H...H-B dihydrogen bonds and other intermolecular interactions in the stability of NH3 BH3 polymorphs is examined. © 2009 The American Physical Society.
- Filinchuk Yaroslav, Chernyshov Dmitry, Cerny Radovan, Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision, 10.1021/jp8025623
- Filinchuk Yaroslav, Chernyshov Dmitry, Nevidomskyy Andriy, Dmitriev Vladimir, High-Pressure Polymorphism as a Step towards Destabilization of LiBH4, 10.1002/anie.200704777
- Černý Radovan, Filinchuk Yaroslav, Hagemann Hans, Yvon Klaus, Magnesium Borohydride: Synthesis and Crystal Structure, 10.1002/anie.200700773
- Her Jae-Hyuk, Stephens Peter W., Gao Yan, Soloveichik Grigorii L., Rijssenbeek Job, Andrus Matthew, Zhao Ji-Cheng, Structure of unsolvated magnesium borohydride Mg(BH4)2, 10.1107/s0108768107022665
- Filinchuk Yaroslav, Černý Radovan, Hagemann Hans, Insight into Mg(BH4)2with Synchrotron X-ray Diffraction: Structure Revision, Crystal Chemistry, and Anomalous Thermal Expansion, 10.1021/cm803019e
- Stephens Frances H., Pons Vincent, Tom Baker R., Ammonia–borane: the hydrogen source par excellence?, 10.1039/b703053c
- Marder Todd B., Will We Soon Be Fueling our Automobiles with Ammonia–Borane?, 10.1002/anie.200703150
- B. Peng, Energy Environ. Sci., 1, 479 (2008)
- Hoon C F, Reynhardt E C, Molecular dynamics and structures of amine boranes of the type R3N.BH3. I. X-ray investigation of H3N.BH3at 295K and 110K, 10.1088/0022-3719/16/32/007
- Bowden Mark E., Gainsford Graeme J., Robinson Ward T., Room-Temperature Structure of Ammonia Borane, 10.1071/ch06442
- Klooster Wim T., Koetzle Thomas F., Siegbahn Per E. M., Richardson Thomas B., Crabtree Robert H., Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH3NH3by Neutron Diffraction, 10.1021/ja9825332
- Lippert Ernest L., Lipscomb William N., THE STRUCTURE OF H3NBH3, 10.1021/ja01583a075
- Yang J. B., Lamsal J., Cai Q., James W. J., Yelon W. B., Structural evolution of ammonia borane for hydrogen storage, 10.1063/1.2889535
- Custelcean Radu, Dreger Zbigniew A., Dihydrogen Bonding under High Pressure: A Raman Study of BH3NH3Molecular Crystal, 10.1021/jp035267+
- Trudel Simon, Gilson Denis F. R., High-Pressure Raman Spectroscopic Study of the Ammonia−Borane Complex. Evidence for the Dihydrogen Bond, 10.1021/ic026275s
- Lin Yu, Mao Wendy L., Drozd Vadym, Chen Jiuhua, Daemen Luke L., Raman spectroscopy study of ammonia borane at high pressure, 10.1063/1.3040276
- Parvanov Vencislav M., Schenter Gregory K., Hess Nancy J., Daemen Luke L., Hartl Monika, Stowe Ashley C., Camaioni Donald M., Autrey Tom, Materials for hydrogen storage: structure and dynamics of borane ammonia complex, 10.1039/b718138h
- Custelcean Radu, Jackson James E., Dihydrogen Bonding: Structures, Energetics, and Dynamics, 10.1021/cr000021b
- Bakhmutov Vladimir I., Dihydrogen Bonds, ISBN:9780470226759, 10.1002/9780470226759
- Hammersley A. P., Svensson S. O., Hanfland M., Fitch A. N., Hausermann D., Two-dimensional detector software: From real detector to idealised image or two-theta scan, 10.1080/08957959608201408
- R. G. Parr, Density-Functional Theory of Atoms and Molecules (1994)
- Payne M. C., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D., Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients, 10.1103/revmodphys.64.1045
- Segall M D, Lindan Philip J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C, First-principles simulation: ideas, illustrations and the CASTEP code, 10.1088/0953-8984/14/11/301
- Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
- Fischer Thomas H., Almlof Jan, General methods for geometry and wave function optimization, 10.1021/j100203a036
- J. E. Dennis, Numerical Methods for Unconstrained Optimization and Nonlinear Equations (1983)
- Vanderbilt David, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, 10.1103/physrevb.41.7892
- Izyumov Yu. A., Syromyatnikov V. N., Phase Transitions and Crystal Symmetry, ISBN:9789401073578, 10.1007/978-94-009-1920-4
- P. Toledano, Reconstructive Phase Transitions in Crystals and Quasicrystals (1996)
- H. T. Stokes, Isotropy Subgroups of the 230 Crystallographic Space Groups (1988)
- Boultif Ali, Louër Daniel, Powder pattern indexing with the dichotomy method, 10.1107/s0021889804014876
- Favre-Nicolin Vincent, Černý Radovan, FOX, `free objects for crystallography': a modular approach toab initiostructure determination from powder diffraction, 10.1107/s0021889802015236
- Filinchuk Y., Talyzin A. V., Chernyshov D., Dmitriev V., High-pressure phase ofNaBH4: Crystal structure from synchrotron powder diffraction data, 10.1103/physrevb.76.092104
- A. Spek, Acta Crystallogr. A, 46, C34 (1990)
- Rodríguez-Carvajal Juan, Recent advances in magnetic structure determination by neutron powder diffraction, 10.1016/0921-4526(93)90108-i
- Hess Nancy J., Bowden Mark E., Parvanov Vencislav M., Mundy Chris, Kathmann Shawn M., Schenter Gregory K., Autrey Tom, Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88to330K, 10.1063/1.2820768
- Peiris Suhithi M., Pangilinan G. I., Russell T. P., Structural Properties of Ammonium Perchlorate Compressed to 5.6 GPa, 10.1021/jp002168c
- Filinchuk Yaroslav, Hagemann Hans, Structure and Properties of NaBH4·2H2O and NaBH4, 10.1002/ejic.200800053
- Mo Yirong, Song Lingchun, Wu Wei, Zhang Qianer, Charge Transfer in the Electron Donor−Acceptor Complex BH3NH3, 10.1021/ja039778l
- Demaison Jean, Liévin Jacques, Császár Attila G., Gutle Claudine, Equilibrium Structure and Torsional Barrier of BH3NH3, 10.1021/jp710630j
- Hess Nancy J., Hartman Michael R., Brown Craig M., Mamontov Eugene, Karkamkar Abhijeet, Heldebrant David J., Daemen Luc L., Autrey Tom, Quasielastic neutron scattering of –NH3 and –BH3 rotational dynamics in orthorhombic ammonia borane, 10.1016/j.cplett.2008.04.130
- Dmitriev V., Filinchuk Y., Chernyshov D., Talyzin A. V., ilewski A., Andersson O., Sundqvist B., Kurnosov A., Pressure-temperature phase diagram ofLiBH4: Synchrotron x-ray diffraction experiments and theoretical analysis, 10.1103/physrevb.77.174112
- Shevlin S. A., Guo Z. X., Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials, 10.1039/b815553b
- Hoffmann Roald, Schleyer Paul von Ragué, Schaefer Henry F., Predicting Molecules-More Realism, Please!, 10.1002/anie.200801206
Bibliographic reference |
Filinchuk, Yaroslav ; Nevidomskyy, A.H. ; Chernyshov, D. ; Dmitriev, V.. High-pressure phase and transition phenomena in ammonia borane NH3 BH3 from x-ray diffraction, Landau theory, and ab initio calculations . In: Physical Review B - Condensed Matter and Materials Physics, Vol. 79, no.21, p. 1-11 (2009) |
Permanent URL |
http://hdl.handle.net/2078/126860 |