Balancing hydrogen adsorption/desorption by orbital modulation for efficient hydrogen evolution catalysis

Feng Li, Gao-Feng Han, Hyuk-Jun Noh, Jong-Pil Jeon, Ishfaq Ahmad, Shanshan Chen, Changduk Yang, Yunfei Bu (), Zhengping Fu (), Yalin Lu and Jong-Beom Baek ()
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Feng Li: Ulsan National Institute of Science and Technology (UNIST)
Gao-Feng Han: Ulsan National Institute of Science and Technology (UNIST)
Hyuk-Jun Noh: Ulsan National Institute of Science and Technology (UNIST)
Jong-Pil Jeon: Ulsan National Institute of Science and Technology (UNIST)
Ishfaq Ahmad: Ulsan National Institute of Science and Technology (UNIST)
Shanshan Chen: Chongqing University
Changduk Yang: Ulsan National Institute of Science and Technology (UNIST)
Yunfei Bu: Nanjing University of Information Science and Technology
Zhengping Fu: University of Science and Technology of China
Yalin Lu: University of Science and Technology of China
Jong-Beom Baek: Ulsan National Institute of Science and Technology (UNIST)

Nature Communications, 2019, vol. 10, issue 1, 1-7

Abstract: Abstract Hydrogen adsorption/desorption behavior plays a key role in hydrogen evolution reaction (HER) catalysis. The HER reaction rate is a trade-off between hydrogen adsorption and desorption on the catalyst surface. Herein, we report the rational balancing of hydrogen adsorption/desorption by orbital modulation using introduced environmental electronegative carbon/nitrogen (C/N) atoms. Theoretical calculations reveal that the empty d orbitals of iridium (Ir) sites can be reduced by interactions between the environmental electronegative C/N and Ir atoms. This balances the hydrogen adsorption/desorption around the Ir sites, accelerating the related HER process. Remarkably, by anchoring a small amount of Ir nanoparticles (7.16 wt%) in nitrogenated carbon matrixes, the resulting catalyst exhibits significantly enhanced HER performance. This includs the smallest reported overpotential at 10 mA cm−2 (4.5 mV), the highest mass activity at 10 mV (1.12 A mgIr−1) and turnover frequency at 25 mV (4.21 H2 s−1) by far, outperforming Ir nanoparticles and commercial Pt/C.

Date: 2019
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DOI: 10.1038/s41467-019-12012-z

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