| 초록 |
With a serious concern on global warming, it is essential to convert CO2 into value-added chemicals via electrochemical CO2 reduction. Formic acid (HCOOH) is one of simple reduction products, which can be conveniently converted into carbon monoxide (CO) or methanol (CH3OH), or used as a H2 carrier since it can readily release H2. In addition, formic acid is more valuable than other carbon-based compounds (0.43 $/kWh for HCOOH vs. 0.31 $/kWh for Ethylene), which maximizes an economical efficiency. It is well-known that p-block elements (In, Tl, Sn, Pb, Sb and Bi) selectively produce HCOOH from CO2 reduction, while transition metals are selective for other products such as H2, CO and multi-carbon products. However, it has not been revealed why p-block elements are highly selective for HCOOH production. In this work, we performed density functional theory (DFT) calculations on the catalytic activity and selectivity of CO2 reduction for various elements including 26 d-block and 12 p-block elements to explore the origin of the product selectivity. |
