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Electrostatic potential-derived charge: a universal OER performance descriptor for MOFs.

Xiangdong Xue1, Hongyi Gao1, Jiangtao Liu2

  • 1Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory of Function Materials for Molecule & Structure Construction, School of Materials Science and Engineering, University of Science and Technology Beijing Beijing 100083 PR China hygao@ustb.edu.cn gewang@ustb.edu.cn.

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Researchers developed a descriptor-based approach to design high-performance metal-organic frameworks (MOFs) for the oxygen evolution reaction (OER). Electrostatic potential-derived charge (ESPC) effectively predicts MOF catalytic activity, simplifying catalyst discovery.

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Area of Science:

  • Materials Science
  • Catalysis
  • Electrochemistry

Background:

  • Metal-organic frameworks (MOFs) offer tunable structures for catalyst design.
  • The vast number of MOFs hinders experimental development of efficient catalysts.

Purpose of the Study:

  • Introduce a descriptor-based approach for designing high-performance MOFs for the oxygen evolution reaction (OER).
  • Identify a universal descriptor for predicting MOF OER performance.

Main Methods:

  • Utilized trigonal prismatic secondary building units (SBUs) of MOFs.
  • Employed electrostatic potential-derived charge (ESPC) as a descriptor.
  • Analyzed the relationship between ESPC and OER activity.

Main Results:

  • Identified ESPC as a robust and universal descriptor for MOF OER performance.
  • Established a linear correlation between ESPC and OER onset potentials.
  • Revealed optimal Ni/Cu active sites with Mn/Fe/Co/Ni spectator atoms for high OER activity.

Conclusions:

  • The ESPC descriptor provides a rational rule for designing high-performance MOF-based OER electrocatalysts.
  • This approach can be extended to design MOFs for various catalytic applications.