Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

Pe?a-Alvarez, Miriam; Binns, Jack; Marques, Miriam; Kuzovnikov, Mikhail A.; Dalladay-Simpson, Philip; Pickard, Chris J.; Ackland, Graeme J.; Gregoryanz, Eugene; Howie, Ross T.

doi:10.1021/acs.jpclett.2c02157

Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

Journal Article · 01 September 2022 · J. Phys. Chem. Lett.

DOI:https://doi.org/10.1021/acs.jpclett.2c02157· OSTI ID:1901183

Pe?a-Alvarez, Miriam; Binns, Jack; Marques, Miriam; Kuzovnikov, Mikhail A.; Dalladay-Simpson, Philip; Pickard, Chris J.; Ackland, Graeme J.; Gregoryanz, Eugene; Howie, Ross T.

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; FOREIGN

OSTI ID:: 1901183

Journal Information:: J. Phys. Chem. Lett., Journal Name: J. Phys. Chem. Lett. Journal Issue: (36) Vol. 13

Country of Publication:: United States

Language:: ENGLISH

References (51)

High-pressure phase transition observed in barium hydride Smith, Jesse S.; Desgreniers, Serge; Tse, John S. Journal of Applied Physics, Vol. 102, Issue 4 https://doi.org/10.1063/1.2772427	journal	August 2007
Mixed Molecular and Atomic Phase of Dense Hydrogen Howie, Ross T.; Guillaume, Christophe L.; Scheler, Thomas Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevLett.108.125501	journal	March 2012
Nuclear spin coupling crossover in dense molecular hydrogen Meier, Thomas; Laniel, Dominique; Pena-Alvarez, Miriam Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19927-y	journal	December 2020
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? Ashcroft, N. W. Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.187002	journal	May 2004
Unexpected calcium polyhydride CaH ₄ : A possible route to dissociation of hydrogen molecules Wu, Gang; Huang, Xiaoli; Xie, Hui The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5053650	journal	January 2019
Novel infrared vibron absorption in solid hydrogen at megabar pressures Hanfland, Michael; Hemley, Russell J.; Mao, Ho-kwang Physical Review Letters, Vol. 70, Issue 24 https://doi.org/10.1103/PhysRevLett.70.3760	journal	June 1993
Synthesis of sodium polyhydrides at high pressures Struzhkin, Viktor V.; Kim, Duck Young; Stavrou, Elissaios Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12267	journal	July 2016
Ultrahigh-pressure isostructural electronic transitions in hydrogen Ji, Cheng; Li, Bing; Liu, Wenjun Nature, Vol. 573, Issue 7775 https://doi.org/10.1038/s41586-019-1565-9	journal	September 2019
Structure and electronic properties of at high pressure Tse, John S.; Song, Zhe; Yao, Yansun Solid State Communications, Vol. 149, Issue 43-44 https://doi.org/10.1016/j.ssc.2009.07.044	journal	November 2009
Group-theoretical analysis of lattice vibrations Worlton, T. G.; Warren, J. L. Computer Physics Communications, Vol. 3, Issue 2 https://doi.org/10.1016/0010-4655(72)90058-6	journal	March 1972
High-Temperature Superconducting Phase in Clathrate Calcium Hydride CaH6 up to 215 K at a Pressure of 172 GPa Ma, Liang; Wang, Kui; Xie, Yu Physical Review Letters, Vol. 128, Issue 16 https://doi.org/10.1103/PhysRevLett.128.167001	journal	April 2022
Pressure-induced phase transition of BaH2 : Post Ni2In phase Kinoshita, K.; Nishimura, M.; Akahama, Y. Solid State Communications, Vol. 141, Issue 2 https://doi.org/10.1016/j.ssc.2006.09.045	journal	January 2007
Inelastic neutron scattering evidence for anomalous H–H distances in metal hydrides Borgschulte, Andreas; Terreni, Jasmin; Billeter, Emanuel Proceedings of the National Academy of Sciences, Vol. 117, Issue 8 https://doi.org/10.1073/pnas.1912900117	journal	February 2020
Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression Rahm, Martin; Cammi, Roberto; Ashcroft, N. W. Journal of the American Chemical Society, Vol. 141, Issue 26 https://doi.org/10.1021/jacs.9b02634	journal	May 2019
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/PhysRevLett.21.1748	journal	December 1968
Critic2: A program for real-space analysis of quantum chemical interactions in solids Otero-De-La-Roza, A. Mendeley https://doi.org/10.17632/htcdht7kcx	dataset	January 2019
Chemical Trend of Pressure-Induced Metallization in Alkaline Earth Hydrides Zhang, Chao; Chen, Xiao-Jia; Zhang, Rui-Qin The Journal of Physical Chemistry C, Vol. 114, Issue 34 https://doi.org/10.1021/jp103968c	journal	August 2010
Calculating the Raman signal beyond perturbation theory for a diatomic molecular crystal Cooke, Peter I. C.; Magdău, Ioan B.; Ackland, Graeme J. Computational Materials Science, Vol. 210 https://doi.org/10.1016/j.commatsci.2022.111400	journal	July 2022
New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen Mishra, Ajay K.; Muramatsu, Takaki; Liu, Hanyu The Journal of Physical Chemistry C, Vol. 122, Issue 34 https://doi.org/10.1021/acs.jpcc.8b05030	journal	July 2018
Evidence for a new phase of dense hydrogen above 325 gigapascals Dalladay-Simpson, Philip; Howie, Ross T.; Gregoryanz, Eugene Nature, Vol. 529, Issue 7584 https://doi.org/10.1038/nature16164	journal	January 2016
Thermochemical electronegativities of the elements Tantardini, Christian; Oganov, Artem R. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22429-0	journal	April 2021
Everything you always wanted to know about metallic hydrogen but were afraid to ask Gregoryanz, Eugene; Ji, Cheng; Dalladay-Simpson, Philip Matter and Radiation at Extremes, Vol. 5, Issue 3 https://doi.org/10.1063/5.0002104	journal	May 2020
Superconductivity at 250 K in lanthanum hydride under high pressures Drozdov, A. P.; Kong, P. P.; Minkov, V. S. Nature, Vol. 569, Issue 7757 https://doi.org/10.1038/s41586-019-1201-8	journal	May 2019
Synchrotron infrared spectroscopic evidence of the probable transition to metal hydrogen Loubeyre, Paul; Occelli, Florent; Dumas, Paul Nature, Vol. 577, Issue 7792 https://doi.org/10.1038/s41586-019-1927-3	journal	January 2020
High-Pressure Synthesis and Chemical Bonding of Barium Trisilicide BaSi3 Hübner, Julia-Maria; Akselrud, Lev; Schnelle, Walter Materials, Vol. 12, Issue 1 https://doi.org/10.3390/ma12010145	journal	January 2019
Semimetallic molecular hydrogen at pressure above 350 GPa Eremets, M. I.; Drozdov, A. P.; Kong, P. P. Nature Physics, Vol. 15, Issue 12 https://doi.org/10.1038/s41567-019-0646-x	journal	September 2019
Composition and Constitution of Compressed Strontium Polyhydrides Hooper, James; Terpstra, Tyson; Shamp, Andrew The Journal of Physical Chemistry C, Vol. 118, Issue 12 https://doi.org/10.1021/jp4125342	journal	March 2014
ELF: The Electron Localization Function Savin, Andreas; Nesper, Reinhard; Wengert, Steffen Angewandte Chemie International Edition in English, Vol. 36, Issue 17 https://doi.org/10.1002/anie.199718081	journal	September 1997
High-density strontium hydride: An experimental and theoretical study Smith, Jesse S.; Desgreniers, Serge; Klug, Dennis D. Solid State Communications, Vol. 149, Issue 21-22 https://doi.org/10.1016/j.ssc.2009.03.021	journal	June 2009
Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics Magdău, Ioan B.; Ackland, Graeme J. Physical Review B, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevB.87.174110	journal	May 2013
Superconductivity above 200 K discovered in superhydrides of calcium Li, Zhiwen; He, Xin; Zhang, Changling Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-30454-w	journal	May 2022
Structures at high pressure from random searching Pickard, C. J.; Needs, R. J. physica status solidi (b), Vol. 246, Issue 3 https://doi.org/10.1002/pssb.200880546	journal	March 2009
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Synthesis of Weaire–Phelan Barium Polyhydride Peña-Alvarez, Miriam; Binns, Jack; Martinez-Canales, Miguel The Journal of Physical Chemistry Letters, Vol. 12, Issue 20 https://doi.org/10.1021/acs.jpclett.1c00826	journal	May 2021
On the Possibility of a Metallic Modification of Hydrogen Wigner, E.; Huntington, H. B. The Journal of Chemical Physics, Vol. 3, Issue 12 https://doi.org/10.1063/1.1749590	journal	December 1935
Structural phase transition in Ca H 2 at high pressures Tse, J. S.; Klug, D. D.; Desgreniers, S. Physical Review B, Vol. 75, Issue 13 https://doi.org/10.1103/PhysRevB.75.134108	journal	April 2007
Structures of solid hydrogen at 300 K Ackland, Graeme J.; Loveday, John S. Physical Review B, Vol. 101, Issue 9 https://doi.org/10.1103/PhysRevB.101.094104	journal	March 2020
Synchrotron infrared spectroscopy at megabar pressures: Vibrational dynamics of hydrogen to 180 GPa Hanfland, M.; Hemley, R. J.; Mao, H. K. Physical Review Letters, Vol. 69, Issue 7 https://doi.org/10.1103/PhysRevLett.69.1129	journal	August 1992
Superconductive sodalite-like clathrate calcium hydride at high pressures Wang, H.; Tse, J. S.; Tanaka, K. Proceedings of the National Academy of Sciences, Vol. 109, Issue 17 https://doi.org/10.1073/pnas.1118168109	journal	April 2012
Thermal decomposition of ammonia borane at high pressures Nylén, Johanna; Sato, Toyoto; Soignard, Emmanuel The Journal of Chemical Physics, Vol. 131, Issue 10 https://doi.org/10.1063/1.3230973	journal	January 2009
Conductive dense hydrogen Eremets, M. I.; Troyan, I. A. Nature Materials, Vol. 10, Issue 12 https://doi.org/10.1038/nmat3175	journal	November 2011
Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH ₂₂ Semenok, Dmitrii V.; Chen, Wuhao; Huang, Xiaoli Advanced Materials, Vol. 34, Issue 27 https://doi.org/10.1002/adma.202200924	journal	June 2022
Critic2: A program for real-space analysis of quantum chemical interactions in solids Otero-de-la-Roza, A.; Johnson, Erin R.; Luaña, Víctor Computer Physics Communications, Vol. 185, Issue 3 https://doi.org/10.1016/j.cpc.2013.10.026	journal	March 2014
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K. Physical Review Letters, Vol. 122, Issue 2 https://doi.org/10.1103/PhysRevLett.122.027001	journal	January 2019
Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen Loubeyre, Paul; Occelli, Florent; LeToullec, René Nature, Vol. 416, Issue 6881 https://doi.org/10.1038/416613a	journal	April 2002
Density dependence of the intramolecular distance in solid H 2 : A. Spectroscopic determination Loubeyre, Paul; Jean-Louis, Michel; Silvera, Isaac F. Physical Review B, Vol. 43, Issue 13 https://doi.org/10.1103/PhysRevB.43.10191	journal	May 1991
Quantitative Rotational to Librational Transition in Dense H ₂ and D ₂ Peña-Alvarez, Miriam; Afonina, Veronika; Dalladay-Simpson, Philip The Journal of Physical Chemistry Letters, Vol. 11, Issue 16 https://doi.org/10.1021/acs.jpclett.0c01736	journal	July 2020
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity Peng, Feng; Sun, Ying; Pickard, Chris J. Physical Review Letters, Vol. 119, Issue 10 https://doi.org/10.1103/PhysRevLett.119.107001	journal	September 2017
Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides Bi, Tiange; Zurek, Eva Chemistry – A European Journal, Vol. 27, Issue 60 https://doi.org/10.1002/chem.202102679	journal	September 2021
Pressure dependence of the vibron in H 2 , HD, and D 2 : Implications for inter- and intramolecular forces Moshary, Fred; Chen, Nancy H.; Silvera, Isaac F. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.12613	journal	November 1993
Synthesis of molecular metallic barium superhydride: pseudocubic BaH12 Chen, Wuhao; Semenok, Dmitrii V.; Kvashnin, Alexander G. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20103-5	journal	January 2021

Similar Records

Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

Journal Article · 2022 · Journal of Physical Chemistry Letters · OSTI ID:1885165

Alkaline earth metal-assisted dinitrogen activation at nickel

Journal Article · 2023 · Dalton Transactions · OSTI ID:2581941

Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

Citation Formats

References (51)

Similar Records

Related Subjects