Yosuke Isoda¹, Thanh Ngoc Pham^2,3,4*, Ryotaro Aso⁵, Shuri Nakamizo⁶, Takuya Majima⁶, Saburo Hosokawa⁷, Kiyofumi Nitta⁸, Yoshitada Morikawa^2,9,10,11, Yuichi Shimakawa¹, Daisuke Kan^1*

1 Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan

2 Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1, Yamadaoka, Suita, Osaka 565-0871, Japan

3 Present address: An Giang University, Long Xuyen, 880000, Vietnam (pnthanh@agu.edu.vn)

4 Present address: Vietnam National University, Ho Chi Minh city, 700000, Vietnam

5 Department of Applied Quantum Physics and Nuclear Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan

6 Department of Nuclear Engineering, Kyoto University, Kyoto 615-8540, Japan

7 Faculty of Materials Science and Engineering, Kyoto Institute of Technology, Kyoto 606-8585, Japan

8 Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Hyogo 679-5198, Japan

9 Innovative Catalysis Science Division, Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), Osaka University, Suita, Osaka 565-0871, Japan

10 Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan

11 Nanotechnology Program, Faculty of Advanced Technology and Engineering, Vietnam Japan University, Vietnam National University, Hanoi, Luu Huu Phuoc, Nam Tu Liem, Hanoi, Viet Nam

* Corresponding authors emails: thanh@cp.prec.eng.osaka-u.ac.jp, dkan@scl.kyoto-u.ac.jp

DOI10.24435/materialscloud:v0-gn [version v1]

Publication date: Nov 28, 2024

How to cite this record

Yosuke Isoda, Thanh Ngoc Pham, Ryotaro Aso, Shuri Nakamizo, Takuya Majima, Saburo Hosokawa, Kiyofumi Nitta, Yoshitada Morikawa, Yuichi Shimakawa, Daisuke Kan, Stabilization of oxygen vacancy ordering and electrochemical-proton-insertion-and- extraction-induced large resistance modulation in strontium iron cobalt oxides Sr(Fe,Co)Oy, Materials Cloud Archive 2024.188 (2024), https://doi.org/10.24435/materialscloud:v0-gn

Description

Promoting hydrogen (H) insertion into and extraction from metal oxides plays a crucial role in tuning their properties. In our recent work, we found that the oxygen vacancy ordering in Sr(Fe,Co)Oy (SFCO) thin films can be stabilized by increasing the Co content and revealed that this stabilization is key to promoting the H insertion into SFCO oxides. This archive provides the computational inputs and crystal structures to elucidate the energies of oxygen reduction and hydrogen insertion reactions for SFCO perovskite oxides.

Materials Cloud sections using this data

Files

File name	Size	Description
Vasp-energy.zip MD5md5:318c7bc4f43869274bf557c637b6210a	1009 Bytes	The calculated total energy of SrMOy in eV
Vasp-crystal-structure.zip MD5md5:f339def2cb69cb733585162af58cb8b0	39.6 KiB	Crystal structures of HxSrMOy in POSCAR format
Vasp-input.zip MD5md5:da5dc212ffedd0c4df96d2ee52b8f6dc	29.6 KiB	VASP input (INCAR and KPOINTS)

License

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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Hydrogen DFT+U thermodynamics