TY - JOUR
T1 - Insights into Hydration Enthalpies of Mixed Proton-Electron Conductors
AU - Jin, Zongzi
AU - Shi, Nai
AU - Peng, Ranran
AU - Wang, Zhenbin
AU - Wang, Chengwei
AU - Lu, Yalin
AU - Liu, Wei
N1 - Funding Information:
This work was financially supported by the National Natural Science Foundation of China (51872276), the National Key Research and Development Program of China (2017YFA0402800), the Fundamental Research Funds for the Central Universities (WK340000004), and the Key Program of Research and Development of Hefei Science Center CAS (2018HSC-KPRD002). The numerical calculations in this paper were done on the supercomputing system in the Supercomputing Center of the University of Science and Technology of China.
Publisher Copyright:
© 2022 American Chemical Society.
PY - 2022/8/11
Y1 - 2022/8/11
N2 - Developing mixed proton-electron conductors (MPECs) is essential to accelerate the sluggish air electrode reaction kinetics of protonic ceramic electrochemical cells, for their unique conduction behaviors can amazingly extend the active reaction zone to the whole electrode surface. Hydration enthalpy plays a key role in determining the conduction behaviors of MPECs, but its underlying factors and modulation mechanisms are still unclear. In this work, an efficient and reliable strategy to theoretically predict the hydration enthalpies of MPECs is first proposed, and then, affecting factors of hydration enthalpies are investigated based on the calculation results on M-doped BaFeO3-δ and Ba0.5Sr0.5FeO3-δ series (M = Zr4+, Sn4+, Ti4+, and Nb5+). Remarkably, the volume per atom (VPA) is found as the decisive factor of hydration enthalpies. This finding prompts new thinking about the rational design of novel MPECs.
AB - Developing mixed proton-electron conductors (MPECs) is essential to accelerate the sluggish air electrode reaction kinetics of protonic ceramic electrochemical cells, for their unique conduction behaviors can amazingly extend the active reaction zone to the whole electrode surface. Hydration enthalpy plays a key role in determining the conduction behaviors of MPECs, but its underlying factors and modulation mechanisms are still unclear. In this work, an efficient and reliable strategy to theoretically predict the hydration enthalpies of MPECs is first proposed, and then, affecting factors of hydration enthalpies are investigated based on the calculation results on M-doped BaFeO3-δ and Ba0.5Sr0.5FeO3-δ series (M = Zr4+, Sn4+, Ti4+, and Nb5+). Remarkably, the volume per atom (VPA) is found as the decisive factor of hydration enthalpies. This finding prompts new thinking about the rational design of novel MPECs.
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U2 - 10.1021/acs.jpcc.2c03434
DO - 10.1021/acs.jpcc.2c03434
M3 - Article
AN - SCOPUS:85136085562
VL - 126
SP - 13025
EP - 13031
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 31
ER -