Two–dimensional Metal Organic Nanosheet As Promising Electrocatalysts for Carbon Dioxide Reduction: A Computational Study

Designing high-selectivity and low-cost electrocatalysts are highly desirable for the carbon dioxide reduction reaction (CO2RR). Herein, the promising CO2RR electrocatalysts were screened out from several two-dimensional metal organic frameworks (2D-MOFs) nanosheets by means of density functional theory (DFT) calculations. According to the computational results, we identified three promising CO2RR catalysts for different products. The main products of CO2RR by Fe3(HHTP)2, Co3(HHTP)2 and Ir3(HHTP)2 are HCOOH, CH3OH and CH4, respectively. Particularly, the Ir3(HHTP)2 shows remarkable high catalytic activity with lowest limiting potential (UL = -0.22 V) for CH4 production. Therefore, the rational controlled chemical modifications of 2D-MOFs materials provide a new scenario for the design of promising novel CO2RR electrocatalyst.