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

被引：0

作者：

Wang, Cong ^{[1
]}

Li, Jian ^{[1
]}

Wang, Xin ^{[4
]}

Zhang, Min ^{[2
,3
]}

机构：

[1] Changchun Univ Sci & Technol, Engn Res Ctr Optoelect Funct Mat, Sch Mat Sci & Engn, Minist Educ, Changchun 130022, Peoples R China

[2] Northeast Normal Univ, Inst Funct Mat Chem, Fac Chem, Changchun 130024, Peoples R China

[3] Northeast Normal Univ, Fac Chem, Natl & Local United Engn Lab Power Battery, Changchun 130024, Peoples R China

[4] Jiangsu Ocean Univ, Sch Environm & Chem Engn, Lianyungang 222000, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2025年 / 691卷

关键词：

Two-dimensional it-conjugated metal-organic; frameworks; Electrocatalysis; Carbon dioxide reduction reaction; Density functional theory; TOTAL-ENERGY CALCULATIONS; CARBON-DIOXIDE; ELECTROCHEMICAL REDUCTION; ATOM; NITROGEN; ELECTROCATALYSTS; CONVERSION; FIXATION; GRAPHENE;

D O I：

10.1016/j.apsusc.2025.162670

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 it-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.

引用

页数：6