First-principles calculations of proton defect properties in Ca-doped YPO<sub>4</sub>

Lee, Gyeongseo; Ogawa, Takafumi; Shitara, Kazuki; Kuwabara, Akihide

doi:10.1039/d4cp02887b

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp02887b

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First-principles calculations of proton defect properties in Ca-doped YPO₄

Gyeongseo Lee,

Takafumi Ogawa,

Kazuki Shitara

et al.

Abstract: YPO4 has a xenotime-type structure with one-dimensional percolating channels along the c-axis, and Ca-doped YPO4 exhibits proton conduction. In the present study, using first-principles calculations, we investigate the behaviors of...

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Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

Fujii,

Hyodo,

Shitara

et al. 2024

Science and Technology of Advanced Materials

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This review presents computational and machine learning methodologies developed during a 5-year research project on proton-conducting oxides. The main goal was to develop methodologies that could assist in materials discovery or provide new insights into complex proton-conducting oxides. Through these methodologies, three new proton-conducting oxides, including both perovskite and non-perovskites, have been discovered. In terms of gaining insights, octahedral tilt/distortions and oxygen affinity are found to play a critical role in determining proton diffusivities and conductivities in doped barium zirconates. Replica exchange Monte Carlo approach has enabled to reveal realistic defect configurations, hydration behavior, and their temperature dependence in oxides. Our approach ‘Materials discovery through interpretation’, which integrates new insights or tendencies obtained from computations and experiments to sequential explorations of materials, has also identified perovskites that exhibit proton conductivity exceeding 0.01 S/cm and high chemical stability at 300 C.

show abstract

Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

Fujii,

Hyodo,

Shitara

et al. 2024

Science and Technology of Advanced Materials

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

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First-principles calculations of proton defect properties in Ca-doped YPO₄

Abstract: YPO4 has a xenotime-type structure with one-dimensional percolating channels along the c-axis, and Ca-doped YPO4 exhibits proton conduction. In the present study, using first-principles calculations, we investigate the behaviors of...

Cited by 1 publication

References 48 publications

Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

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First-principles calculations of proton defect properties in Ca-doped YPO4

Abstract: YPO4 has a xenotime-type structure with one-dimensional percolating channels along the c-axis, and Ca-doped YPO4 exhibits proton conduction. In the present study, using first-principles calculations, we investigate the behaviors of...

Cited by 1 publication

References 48 publications

Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding

Contact Info

Product

Resources

About

First-principles calculations of proton defect properties in Ca-doped YPO₄