TY - JOUR
T1 - A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2
AU - Bonometti, Laura
AU - Kraus, Florian
AU - Graubner, Tim
AU - Karttunen, Antti J.
AU - Civalleri, Bartolomeo
AU - Donà, Lorenzo
AU - Maschio, Lorenzo
N1 - Funding Information:
Funding from the Erasmus+ Cooperation Partnerships programme─VISUENERGY project (2021-1-FI01-KA220-HED-000023408)─is gratefully acknowledged. Authors acknowledge support from the Project CH4.0 under the MUR program “Dipartimenti di Eccellenza 2023-2027” (CUP: D13C22003520001).
Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.
PY - 2023/6/29
Y1 - 2023/6/29
N2 - Sodium amide (NaNH2) in its α form is a common compound that has recently seen renewed interest, mainly for its potential use as a solid-state hydrogen storage material. In this work, we present a synergic theoretical and experimental characterization of the compound, including novel measured and simulated vibrational spectra (IR and Raman) and X-ray diffraction patterns. We put forward the hypothesis of a low-temperature symmetry breaking of the structure to space group C2/c, while space group Fddd is commonly reported in the literature and experimentally found down to 80 K. Additionally, we report a theoretical estimate of the heat of formation of sodium amide from ammonia to be equal to -12.2 kcal/mol at ambient conditions.
AB - Sodium amide (NaNH2) in its α form is a common compound that has recently seen renewed interest, mainly for its potential use as a solid-state hydrogen storage material. In this work, we present a synergic theoretical and experimental characterization of the compound, including novel measured and simulated vibrational spectra (IR and Raman) and X-ray diffraction patterns. We put forward the hypothesis of a low-temperature symmetry breaking of the structure to space group C2/c, while space group Fddd is commonly reported in the literature and experimentally found down to 80 K. Additionally, we report a theoretical estimate of the heat of formation of sodium amide from ammonia to be equal to -12.2 kcal/mol at ambient conditions.
UR - http://www.scopus.com/inward/record.url?scp=85163527774&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.3c02059
DO - 10.1021/acs.jpcc.3c02059
M3 - Article
AN - SCOPUS:85163527774
SN - 1932-7447
VL - 127
SP - 12287
EP - 12294
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 25
ER -