Abstract
This study explores the potential of nitrobenzene as an anolyte material for nonaqueous redox flow batteries (RFBs) by theoretically examining its low-coverage adsorption behavior on neutral and charged Ag(111) model electrode surfaces. At the low coverage limit, DFT calculations show a preference for nitrobenzene to adsorb parallel to the surface, with the benzene ring and nitro group centered over HCP sites. Interactions between nitrobenzene and the surface were analyzed using induced charge density analysis, Bader charge analysis, and projected density of states (PDOS). It was found that nitrobenzene adsorbs primarily through van der Waals interactions with the surface. As nitrobenzene accumulates negative charge, the strength of adsorption diminishes. Understanding the electrode-electrolyte interface is crucial for enhancing RFB electrochemical performance, and this study sheds light on nitrobenzene's interaction with a model Ag electrode.
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.
