Journal Article

PUBDB-2023-06967

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Experimental and computational studies on the formation of mixed amide-hydride solid solutions for CsNH$_2$–CsH system

Le, T. T. (Corresponding author)Extern* ; Santhosh, A. ; Bordignon, S. ; Chierotti, M. R. ; Jerabek, P. ; Klassen, T. ; Pistidda, C. (Corresponding author)Extern*

2023
Elsevier Amsterdam

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Please use a persistent id in citations: doi:10.1016/j.rineng.2023.100895  doi:10.3204/PUBDB-2023-06967

Abstract: In this study, experimental determination and computational prediction are combined to investigate the formation of a mixed amide-hydride solid solution for the CsNH$_2$–CsH system in a wide compositional range. The experimentally obtained results strongly indicate that a complete amide-hydride solid solution Cs(NH$_2$)$_x$H$_{1-x}$ with a stable cubic structure is achievable when the molar fraction of amide (x) is lower than 0.9. These results validate and confirm our data computationally via first-principles calculations, including the simulations of infrared (IR) and nuclear magnetic resonance (NMR) spectra for structures of various compositions as well as the determination of the dipolar coupling constants. Both the computed vibrational frequencies and $^1$H chemical shifts of CsNH$_2$ and CsH moieties in the Cs(NH$_2$)$_x$H$_{1-x}$ (x = 0.2, 0.5, 0.8, 1) solid solution structures agree with the experimental IR and 1H MAS NMR data of the mixed xCsNH$_2$+(1-x)CsH samples, confirming the formation of the solid solutions. The closest interproton distance in the homogeneous Cs(NH$_2$))$_{0·5}$H$_{0.5}$ solid solution is computed to be 3.67 Å, which is larger than that of the known Rb(NH$_2$)$_{0·5}$H$_{0.5}$ solid solution (3.29 Å). This work's combination of theoretical research and experimentation provides a suitable framework for the structural analysis and property estimation of other M-N-H solid solutions.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. Helmholtz-Zentrum Hereon (Hereon)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)

Experiment(s):

1. PETRA Beamline P02.1 (PETRA III)

Appears in the scientific report 2023

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Database coverage:
; ; ; ; Article Processing Charges ; Clarivate Analytics Master Journal List ; DOAJ Seal ; Emerging Sources Citation Index ; Fees ; IF >= 5 ; JCR ; SCOPUS ; Web of Science Core Collection

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