O-Tu-Jon-11 Oxygen Reduction Reactions on Hangman Metalloporphyrins: A First-principle Study

Tuesday, June 4, 2013: 2:30 PM
Jones (Galt House Hotel)
Anders Hellman, Henrik Grönbeck and Jakub Baran, Chalmers University of Technology, Sweden.
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.

Extended Abstracts: