TY - JOUR
T1 - Room-Temperature Fast H-Conduction in Oxygen-Substituted Lanthanum Hydride
AU - Fukui, Keiga
AU - Iimura, Soshi
AU - Iskandarov, Albert
AU - Tada, Tomofumi
AU - Hosono, Hideo
N1 - Funding Information:
This study was supported by the MEXT Elements Strategy Initiative to form Core Research Center (grant number: JPMXP0112101001). K.F. was supported by JSPS KAKENHI (grant number: JP19J23505). S.I. was supported by the PRESTO program (grant number: JPMJPR19T1) of the JST. A.I. was supported by Yokohama Academic Foundation (grant number: 764). The neutron scattering experiment at the Japan Proton Accelerator Research Complex (J-PARC) was approved by the Neutron Scattering Program Advisory Committee of IMSS, KEK (proposal no. 2019S06). We gratefully thank Drs. Takashi Honda, Kazutaka Ikeda, and Prof. Toshiya Otomo (KEK) for the neutron scattering experiment.
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/2/2
Y1 - 2022/2/2
N2 - The hydride ion (H-) is a unique anionic species that exhibits high reactivity and chemical energy. H- conductors are key materials to utilize advantages of H- for applications, such as chemical reactors and energy storage systems. However, low H- conductivity at room temperature (RT) in current H- conductors limit their applications. In this study, we report a H- conductivity of ∼1 mS cm-1 at RT, which is higher by 3 orders of magnitude than that of the best conductor, in lightly oxygen-doped lanthanum hydride, LaH3-2xOx with x < 0.25. The oxygen concentration (x) is crucial in achieving fast H- conduction near RT; the low activation barrier of 0.3-0.4 eV is attained for x < 0.25, above which it increases to 1.2-1.3 eV. Molecular dynamics simulations using neural-network potential successfully reproduced the observed activation energy, revealing the presence of mobile and immobile H-.
AB - The hydride ion (H-) is a unique anionic species that exhibits high reactivity and chemical energy. H- conductors are key materials to utilize advantages of H- for applications, such as chemical reactors and energy storage systems. However, low H- conductivity at room temperature (RT) in current H- conductors limit their applications. In this study, we report a H- conductivity of ∼1 mS cm-1 at RT, which is higher by 3 orders of magnitude than that of the best conductor, in lightly oxygen-doped lanthanum hydride, LaH3-2xOx with x < 0.25. The oxygen concentration (x) is crucial in achieving fast H- conduction near RT; the low activation barrier of 0.3-0.4 eV is attained for x < 0.25, above which it increases to 1.2-1.3 eV. Molecular dynamics simulations using neural-network potential successfully reproduced the observed activation energy, revealing the presence of mobile and immobile H-.
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U2 - 10.1021/jacs.1c11353
DO - 10.1021/jacs.1c11353
M3 - Article
C2 - 35072454
AN - SCOPUS:85123968518
SN - 0002-7863
VL - 144
SP - 1523
EP - 1527
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 4
ER -