Spin state evolution during oxygen reduction reaction on the surface of graphene with atomically dispersed vanadium
Jessie Manopo (a), Yudi Darma (a*)

a) Quantum Semiconductor and Devices Lab., Department of Physics, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung 40132, Indonesia
*yudi[at]itb.ac.id

Abstract

We study the spin state evolution during the oxygen reduction reaction (ORR) on the surface of graphene with atomically dispersed vanadium using density functional theory (DFT). The clean surface has one spin up electron in the \(d_{x^2-y^2}\) orbital, which then interacts with oxygen-containing intermediates (*OH and *OOH) through \(\sigma\) bonding during ORR. In these cases, during these interactions, the system only experiences a small change in the magnetic moment. In addition, during the interaction of the catalyst with the *O intermediate, the system loses its magnetic moment, indicating the presence of larger electron transfer to the *O intermediate compared to *OH and *OOH intermediates. This study can provide valuable insights into ORR mechanism.

Keywords: electrocatalysis

Topic: Modelling and Computational Physics