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First-Principles Study of Adsorption-Desorption Kinetics of Aqueous V2+/V3+ Redox Species on Graphite in a Vanadium Redox Flow Battery

Abstract

Vanadium redox flow batteries (VRFBs) represent a promising solution to grid-scale energy storage, and understanding reactivity of the electrode materials is crucial for improving power density of VRFBs. However, atomistic details about the interactions between vanadium ions and electrode surfaces in aqueous electrolytes are still lacking. Here, we examine the reactivity of the basal (0001) and edge (1120) graphite facets with water and aqueous V2+/V3+ redox species at 300 K employing Car-Parrinello molecular dynamics (CPMD) coupled with metadynamics simulations. The results suggest that the edge surface is characterized by the formation of ketonic C=O functional groups due to complete water dissociation into H/O/H configuration with surface O atoms serving as active sites for adsorption of V2+/V3+ species. The formation of V-O bonds at the surface should significantly improve the kinetics of electron transfer at the edge sites that is not the case for basal surface, in agreement with experimentally hypothesized mechanism.

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Publication details

The article was received on 11 Apr 2017, accepted on 16 May 2017 and first published on 16 May 2017


Article type: Communication
DOI: 10.1039/C7CP02350B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    First-Principles Study of Adsorption-Desorption Kinetics of Aqueous V2+/V3+ Redox Species on Graphite in a Vanadium Redox Flow Battery

    Z. Jiang, K. Klyukin and V. Alexandrov, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02350B

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