DOI: 10.1039/d6cp03749f ISSN: 1463-9076
Intrinsic mechanism-guided constant-potential density functional theory screening of two-dimensional conjugated metal–organic frameworks for CO 2 electroreduction
Denghui Ma, Yue Zhang, Zexing CaoOur systematic GC-DFT screening of 24 transition-metal-based two-dimensional conjugated metal–organic frameworks (2D c-MOFs) identifies Ir 3 (HHTC) 2 as a highly active CO 2 reduction electrocatalyst for CH 4 production.