Abstract
We utilized first-principles spin-polarized density functional theory (DFT) calculations to study the electrocatalytic reaction steps on FeN4/C site of carbon nanotubes. O2 molecule can be adsorbed and partially reduced on FeN4/C site without any activation energy barrier. The partially reduced O2 further reacts with H+ and e− through a direct pathway (DPW) and form two water molecules without any activation energy barrier. Through an indirect pathway (IDPW), there is an activation energy barrier of ~0.15eV for the formation of the first H2O molecule. The formation of the second H2O molecule through IDPW does not have any activation energy barrier.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
