Tao Zhang^1*, Qingyi Liu¹, Haoming Bao², Mingyue Wang³, Nana Wang³, Bao Zhang^4*, Hong Jin Fan^1*

1 School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371, Singapore

2 School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, 21 Nanyang Link, Singapore 637371, Singapore

3 Centre for Clean Energy Technology, School of Mathematical and Physical Sciences, Faculty of Science, University of Technology Sydney, Sydney, NSW, 2007 Australia

4 School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 611731, PR China

* Corresponding authors emails: tao.zhang@ntu.edu.sg, zhangbao@uestc.edu.cn, fanhj@ntu.edu.sg

DOI10.24435/materialscloud:16-4a [version v1]

Publication date: Dec 18, 2024

How to cite this record

Tao Zhang, Qingyi Liu, Haoming Bao, Mingyue Wang, Nana Wang, Bao Zhang, Hong Jin Fan, Atomically thin high-entropy oxides via naked metal ion self-assembly for proton exchange membrane electrolysis, Materials Cloud Archive 2024.205 (2024), https://doi.org/10.24435/materialscloud:16-4a

Description

Here, we develop a self-assembly technique to synthesize 1-nm-thick rutile-structured high-entropy oxides (RuIrFeCoCrO₂) from naked metal ions assembly and oxidation at air-molten salt interface. The RuIrFeCoCrO₂ only requires an overpotential of 185 mV at 10 m A cm⁻² and maintains the high activity for over 1000 hours in an acidic electrolyte via the adsorption evolution mechanism. In this dataset, we calculated the desolvation coefficient (D) of various cations in aqueous solution and molten salt. In molten salt, the corresponding D for metal ions is higher by several orders of magnitude compared to that in water, which allows metal ions to become freely moving ions. We also conducted DFT calculations to gain insight to the structural stability and reaction mechanism of this HEO. The results show that the reaction mechanism changes from LOM (RuO₂) to AEM (RuIrFeCoCrO₂).

Materials Cloud sections using this data

Files

File name	Size	Description
Desolvation_xTB.zip MD5md5:585844cc1aacc94c249203f46eca9ee7	8.0 KiB	xyz files for desolvation calculations based on GFN2-xTB
OER_DFT.zip MD5md5:74d2fb53382d427944819219c5816d0c	231.2 KiB	Atomic configurations of DFT calculations for OER

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External references

Keywords

DFT Electrocatalysis High-entropy oxides