Metal phthalocyanines molecular catalysts exhibit the unique ability of CO₂ electrochemical reduction reaction (CO₂ERR) thanks to their well-defined macrocycle structure. In this work, we introduced different substituting functional groups at the phthalocyanine ring of cobalt phthalocyanine to study the relationship of molecular structure optimization and CO₂ERR activity. An optimal nitro-substituted cobalt phthalocyanine catalyst can mediate CO₂ to CO in a H-cell with maximum selectivity of ∼94% together with a current density of 12.6 mA cm⁻² at −0.877 V vs. RHE. The insights of this work on designing and optimizing of the molecular catalysts contribute to lower energy as well as cost-effective CO₂ERR.

由于其明确定义的大环结构，金属酞菁分子催化剂表现出独特的 CO ₂电化学还原反应 (CO ₂ ERR)能力。在这项工作中，我们在钴酞菁的酞菁环上引入了不同的取代官能团，以研究分子结构优化与CO ₂ ERR 活性的关系。最佳的硝基取代钴酞菁催化剂可以在 H 电池中以~94% 的最大选择性以及在 -0.877 V vs. RHE 下的电流密度为 12.6 mA cm ^{-2 将}CO ₂介导为 CO 。这项工作对分子催化剂的设计和优化的见解有助于降低能源和成本效益的 CO₂错误。