A first principles investigation on the interaction of oxomolybdenum porphyrin with Q2 - Oxomolybdenum porphyrin as a catalyst for oxygen reduction

• Main Authors: Kubota, Yoshiyuki, Dy, Eben Sy, Nakanishi, Hiroshi, Kasai, Hideaki, Diño, Wilson Agerico
• Format: text
• Published: Animo Repository 2006
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/832; https://animorepository.dlsu.edu.ph/context/faculty_research/article/1831/type/native/viewcontent
• Institution: De La Salle University

We investigated the interaction of oxomolybdenum porpyhrin (MoO(por)) with 0% by using first principles calculations. Our calculations indicate that the adsorbed O2 on MoO(por) does not take an end-on configuration, but a side-on configuration to become more stable. These results can be understood f...