Journal Article

PUBDB-2024-08058

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Reversible hydrogen storage in multilayer graphane: Lattice dynamics, compressibility, and heat capacity studies

Yartys, V. A. ; Antonov, V. E.Extern*XFEL.EU* ; Bulychev, B. M. ; Efimchenko, V. S. ; Kulakov, V. I. ; Kuzovnikov, M. A.Extern* ; Howie, R. T. ; Shuttleworth, H. A. ; Holin, M.Extern* ; Rae, R. ; Stone, M. B. ; Tarasov, B. P. ; Usmanov, R. I. ; Kolesnikov, A. I. (Corresponding author)

2025
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.matchemphys.2024.130232  doi:10.3204/PUBDB-2024-08058

Abstract: Multilayer graphane (hydride of graphite) is a crystalline hydrocarbon of composition CH, which can be synthesized from graphite and molecular hydrogen at pressures above 2 GPa [V.E. Antonov et al. Carbon 100 (2016) 465]. Using X-ray diffraction, this compound was tentatively identified as the “graphane II” phase of 3D-graphane predicted by ab initio calculations [X.-D. Wen et al. PNAS 108 (2011) 6833] and consisting of layers of 2D-graphane in the “chair” conformation. When heated in a vacuum, the compound does not form any intermediate hydrocarbons and reversibly decomposes back into graphite and hydrogen at 770–920 K. In the present work, almost single-phase samples of graphite hydride and deuteride were synthesized at 7.4 GPa and 870 K. Their investigation by inelastic neutron scattering supplemented by ab initio calculations gave spectra g(E) of the phonon density of states with a gap of about 15 meV at approx. 100 meV, which is a unique identifier for the chair form of graphane. The equation of state V(P) of the hydride was studied at room temperature and hydrogen pressures up to 53 GPa by synchrotron X-ray diffraction in a diamond anvil cell. The graphane II phase did not react with the surrounding hydrogen and did not undergo any phase transformations upon the compression and after heating to 1500 K at 53 GPa. The high thermal and pressure stability of this exotic phase makes it an important part of the C–H system. The obtained g(E) spectra of graphite hydride and deuteride were used to calculate temperature dependences of their heat capacity. Measurements of the heat capacity at temperatures 120–673 K confirmed the good accuracy of these calculations.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
2. FS-Proposal: I-20220830 (I-20220830) (I-20220830)
3. MetElOne - The Metallization Conditions of Element One (948895) (948895)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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