Oxygen Reduction Reactions on Hangman Metalloporphyrins: A First-principle Study

Porphyrins and their variations are considered promising catalysts for oxygen reduction reaction (ORR). Here, a four-electron transfer mechanism over a range of metalloporphyrins and hangman-metalloporphyrines with different central metal is investigated by first-principles. Based on our calculations we can compare between metalloporphyrines and hangman-metalloporphyrines in terms of their ORR efficiency.