Molybdenum Induced Modifications in the Quantum Capacitance of Graphene-Based Supercapacitor Electrodes: First-Principle Calculations

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dc.contributor.authorMARTIN, HENRY
dc.contributor.authorAnsi, David
dc.contributor.authorLabik, Linus K.
dc.contributor.authorYaya, Abu
dc.contributor.authorElloh, Van W.
dc.contributor.authorAbavare, Eric K. K.
dc.contributor.orcid0000-0003-0173-1238
dc.date.accessioned2024-12-18T10:42:14Z
dc.date.available2024-12-18T10:42:14Z
dc.date.issued2024
dc.descriptionThis article is published by PSS 2024 and is also available at 10.1002/pssb.202400459
dc.description.abstractHerein, spin-polarized calculation is performed based on density-functional theory in the frame of generalized gradient approximation to examine the quantum capacitance (CQ) and surface charge storage of graphene(G)-based supercapacitor electrodes modified with molybdenum, sulfur, nitrogen, and monovacancy. In total, 15 electrode models, including graphitic doping, monovacancy doping, and Mo adsorption on pristine and single-vacancy graphene structures are analyzed. In the results, it is demonstrated that vacancy defects and N/S/Mo doping enhances the CQ of graphene. Among all configurations, pyrrolic-S (d1S) shows the lowest CQ performance due to few states at the Fermi level. Electrodes with Mo adsorption exhibit the highest CQ, particularly when Mo is adsorbed at the top site of graphene. However, formation and adsorption energy calculations suggest that Mo is more likely to adsorb at hollow sites. Optimally, Mo can be most effectively utilized by loading it onto vacancy or N/S-decorated vacancy sites. The significant contribution of Mo’s 4dz2 and 4s states to CQ, along with the charge-redistribution around the Mo complexes, may facilitate proton-coupled electron transfer to enhance pseudocapacitance. In these findings, valuable insights into designing high quantum capacitance of 2D materials with electroactive sites for improved energy storage are offered.
dc.description.sponsorshipKNUST
dc.identifier.uri10.1002/pssb.202400459
dc.identifier.urihttps://ir.knust.edu.gh/handle/123456789/16059
dc.language.isoen
dc.publisherPSS
dc.titleMolybdenum Induced Modifications in the Quantum Capacitance of Graphene-Based Supercapacitor Electrodes: First-Principle Calculations
dc.typeArticle
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