咔咯
化学
催化作用
共价键
Atom(片上系统)
金属
组合化学
光化学
纳米技术
有机化学
计算机科学
嵌入式系统
材料科学
作者
Mingwei Zhang,Bin Li,Hangping Chen,Chun Zhu,Haiyan Wang,Chun Zhu
标识
DOI:10.1142/s1088424624500214
摘要
Corrole-based covalent organic frameworks (COFs) are newly developing porous crystalline materials in the catalysis field due to their thermal stability, and ease of being functionalized by high-valent metal at the corrole center. In this work, based on the monolayer TPAPC-COF (m-TPAPC-COF), a series of stable metal corrole-based 2D monolayer SACs M 1 @TPAPC-COFs (M = Fe, Co, Ni, Cu, Ru, Rh, Os, Ir, Pt, Au) have been obtained by screening using density functional theory (DFT) calculations. As O 2 can be adsorbed and activated on M 1 @TPAPC-COFs (M = Fe, Co, Ru, Rh, Os, Ir), we predicted two types of non-noble metal corrole-based COFs SACs, one is a bifunctional SAC Fe 1 @TPAPC-COF with high electrocatalytic activity for ORR/OER and the other is a Co 1 @TPAPC-COF with high electrocatalytic activity for OER, respectively. This work demonstrates that corrole-based COF is a promising 2D material for constructing high-performance SACs for the ORR and OER.
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