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: Oxygen; Heme; Proton exchange membrane fuel cells; Cathodes; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3860
• Institution: De La Salle University

We report that by controlling the orientation of the impinging O 2 before it binds to heme, we can lower the activation barrier of O 2 dissociation from the heme-O 2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on dens...