Cu^II-benzotriazole complex activity in the electrocatalysis of oxygen reduction reaction: A theoretical study

Highlights

• Catalytic activity of the Cu^IIBTAH complex in oxygen reduction reaction (ORR).

• DFT calculations used to characterize the electronic structure of Cu^IIBTAH complex.

• The copper atom is the electron acceptor in the Cu^IIBTAH-O₂ complex.

Abstract

The present work reports the findings of a quantum chemical study conducted in terms of density functional theory in order to analyze the parameters, such as bond length and angles, binding energy and vibrational frequencies, of Cu^IIBTAH complex isolatedly and of Cu^IIBTAH-O₂ complex, aiming at assessing the catalytic activity of the complex in oxygen reduction reaction (ORR). The QTAIM and GAPT charges exhibited copper as electron acceptor and oxygen as electron donor during adsorption. The results show that Cu^IIBTAH-O₂ complex can be used as a reference system to illustrate the importance of a redox pair of Cu^II/Cu^I and BTAH in ORR.