| 초록 |
Chlorine gas is a versatile chemical that is widely used in various applications such as water disinfection, polymers synthesis, and pharmaceuticals manufacture. Until now, the mixed metal oxides (MMO) based on noble metals such as Ru or Ir were used as the chlorine evolution reaction (CER) catalysts. However, the CER and oxygen evolution reactions (OER) share a similar potential window, and MMO based catalysts exhibit low CER selectivity due to their high catalytic activity for the OER. Recently, metal-nitrogen-doped carbon (MNC) catalysts have emerged as the promising alternatives to MMO catalysts for various electrochemical reactions including OER and CER. In this study, we performed density functional theory calculations on the MNC catalysts of 3d-5d transition metals. The thermodynamic/electrochemical stability of the MNC catalysts were evaluated, and the theoretical activities of OER and CER for the candidates were predicted. Our mechanistic analysis and screening will pave the way for the rational design of CER electrocatalysts with high efficiency. |
