An efficiently tuned d-orbital occupation of IrO2 by doping with Cu for enhancing the oxygen evolution reaction activity

Chemical Science
Wei SunJi Yang

Abstract

The oxygen evolution reaction (OER) has been regarded as a key half reaction for energy conversion technologies and requires high energy to create O[double bond, length as m-dash]O bonds. Transition metal oxides (TMOs) seem to be a promising and appealing solution to the challenge because of the diversity of their d-orbital states. We chose IrO2 as a model because it is universally accepted as a current state-of-the-art OER catalyst. In this study, copper-doped IrO2, particularly Cu0.3Ir0.7O δ , is shown to significantly improve the OER activity in acidic, neutral and basic solutions compared to un-doped IrO2. The substituted amount of Cu in IrO2 has a limit described by the Cu0.3Ir0.7O δ composition. We determined that the performance of Cu0.3Ir0.7O δ is due primarily to an increase in the Jahn-Teller effect in the CuO6 octahedra, and partially to oxygen defects in the lattice induced by the IrO6 octahedral geometric structure distortions, which enhance the lift degeneracy of the t2g and eg orbitals, making the d z 2 orbital partially occupied. This phenomenon efficiently reduces the difference between ΔG2 and ΔG3 in the free energy from the density functional theoretical (DFT) calculations and can yield a lower theoret...Continue Reading

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Citations

Sep 25, 2017·Environmental Science and Pollution Research International·Xiaolei KangJi Yang
May 22, 2019·Chemical Society Reviews·Qiurong ShiYuehe Lin
Apr 11, 2019·Scientific Reports·Joo Yeon Kim, Hangil Lee
Feb 13, 2016·Chemical Communications : Chem Comm·Jiajing PeiYadong Li
Jul 17, 2018·Chemical Society Reviews·Jongsik ParkKwangyeol Lee
Feb 22, 2017·Journal of the American Chemical Society·Yao ZhengShi-Zhang Qiao
Jun 9, 2020·Journal of the American Chemical Society·Wei ZhangYing Yu
Aug 11, 2017·Journal of the American Chemical Society·Elena WillingerMarc Georg Willinger
Jul 28, 2020·ACS Applied Materials & Interfaces·Yahui WangXingwang Zhang

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Methods Mentioned

BETA
scanning electron microscopy
X-ray
electron diffraction

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