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Dopant-driven Interlayer Electronic State Coupling in Layered Bi2SeO2 Surface for Accelerating CO2 Reduction to HCOOH

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Abstract

The electrocatalysis of CO2 reduction to formic acid (HCOOH) as a useful chemical fuel has attracted much attention, but is facing the dilemma of low conversion efficiency. Herein, a series of transition elements were intentionally implanted into layered Bi2SeO2 surface to act as bimetallic reactive sites for decreasing the rate-limiting barriers. The calculations disclose that the doped 3d-metals can partially changes the electronic state distribution of 6 s lone pair electrons in Bi3+cation, in which this particular orbital hybridization leads to an intriguing bonding interaction between dopants and neighboring Se/O atomic layers. This interlayer electronic state coupling makes the half-filled dopants demonstrate the spin-resolved charge transfer and orbital interaction between bimetallic sites and reactants, because of the localized atomic distortion and electronic reconfiguration. This work provides a new insight into engineering surficial electronic structure and catalytic activity.

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Acknowledgements

This work was supported by National Natural Science Foundation of China (Grant Nos. 21872071 and 61964004) and high Performance Computing Centers of Shenzhen.

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Authors and Affiliations

  1. Nanjing Key Laboratory of Advanced Functional Materials, Nanjing Xiaozhuang University, Nanjing, 211171, People’s Republic of China

    Yun Shan, Xuhao Sun, Yuan Zhu & Ying Wang

  2. School of Physics and Telecommunications Engineering, Guangxi Normal University, Guilin, 537000, People’s Republic of China

    Yun Shan & Tinghui Li

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  1. Yun Shan
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  2. Xuhao Sun
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  3. Yuan Zhu
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  4. Ying Wang
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  5. Tinghui Li
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Correspondence to Yun Shan or Tinghui Li.

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Shan, Y., Sun, X., Zhu, Y. et al. Dopant-driven Interlayer Electronic State Coupling in Layered Bi2SeO2 Surface for Accelerating CO2 Reduction to HCOOH. Catal Lett 153, 1839–1846 (2023). https://doi.org/10.1007/s10562-022-04129-6

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  • DOI: https://doi.org/10.1007/s10562-022-04129-6

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