Two-dimensional π-conjugated metal–organic frameworks as highly efficient catalysts for CO2 electroreduction

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science Pub Date : 2025-02-12 DOI:10.1016/j.apsusc.2025.162670

Cong Wang , Jian Li , Xin Wang , Min Zhang

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引用次数: 0

Abstract

With fossil fuel reserves diminishing, designing and synthesizing electrocatalysts with controllable active sites is essential for converting carbon dioxide (CO₂) into valuable chemicals. Inspired by the experimental advancement of two-dimensional π-conjugated metal–organic framework (2D c-MOF) nanosheets, we have performed a computational screening to identify optimal single-atom catalysts for the CO₂ reduction reaction (CO₂RR) across eleven 2D c-MOFs (HTHATN-TM). These frameworks comprise transition metals (TM = Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, or Ag) and hexathiohexaazatrinaphthylene (HTHATN) organic ligands. Our first-principles calculations reveal that HTHATN-Cr and HTHATN-Ru emerge as highly promising CO₂RR catalysts, exhibiting low limiting potentials of −0.38 V and −0.53 V, respectively, and favoring the production of HCOOH and CH₄. These findings provide valuable insights for the development of more efficient CO₂RR catalysts.

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来源期刊

Applied Surface Science 工程技术-材料科学：膜

CiteScore

12.50

自引率

7.50%

发文量

3393

审稿时长

67 days

期刊介绍： Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.