Orientation dependence of O2 dissociation from heme-O2 adduct

• Main Authors: Tsuda, Muneyuki, Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2005
• Subjects: Dioxygen activation; Heme; Catalysts; Proton exchange membrane fuel cells; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/6626
• Institution: De La Salle University

We report that by controlling the orientation of the impinging O2 before it binds to heme, we can lower the activation barrier of O2 dissociation from the heme–O2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on density...