Abstract
Porous carbon derived from Zeolitic Imidazolate Frameworks (ZIFs) has shown large surface area and high micropore volume making a promising electrode material for energy storage devices. In this research, pristine 3D C39H9 Buckybowl-like porous carbon (PC), nitrogen-doped PC (NPC), and both CoN4 and ZnN4-embedded PC (TMN4-PC) frameworks were designed by density function theory (DFT) were used as the anode in a sodium-ion battery (NIB). The calculations showed that the atomic and ionic sodium adsorption in the various frameworks maintained the semiconductor character. Also, barePC,NPC, andTMN4-PCexhibited negative adsorption-energy values for the Na/Na+. Both Na+ and Na were preferably adsorbed on oxygenatedNPC(o-NPC) andCoN4-NPCrather than the other surfaces where Na+ interacted better than Na. The cell voltage of the studied structures in the NIBs decreased in the following order:CoN4-NPC(0.81 V) > pyridinic-NPC(0.76 V) ~ edge graphitic-NPC(0.75 V) > basal plane graphitic-NPC(0.66 V) > basal plane pyrrolic-NPC(0.60 V) > edge pyrrolic-NPC(0.57 V) > bare PC(0.52 V) > ZnN4-NPC(0.50 V) ≫o-NPC(0.36 V). The low Na-ion diffusion barriers on the surface of CoN4-NPC (0.10 eV) indicated a high potential for fast charge-discharge processes.
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.
