First-principles study of adsorption–desorption kinetics of aqueous V 2+ /V 3+ redox species on graphite in a vanadium redox flow battery

Jiang, Zhen; Klyukin, Konstantin; Alexandrov, Vitaly

doi:10.1039/c7cp02350b

First-principles study of adsorption–desorption kinetics of aqueous V ²⁺ /V ³⁺ redox species on graphite in a vanadium redox flow battery

Journal Article · Sun Jan 01 04:00:00 EST 2017 · Physical Chemistry Chemical Physics

DOI:https://doi.org/10.1039/c7cp02350b· OSTI ID:1492389

^[1]; ^[1]; Alexandrov, Vitaly ^[2]

Department of Chemical and Biomolecular Engineering; University of Nebraska-Lincoln; Lincoln; USA
Department of Chemical and Biomolecular Engineering; University of Nebraska-Lincoln; Lincoln; USA; Nebraska Center for Materials and Nanoscience

Vanadium redox flow batteries (VRFBs) represent a promising solution to grid-scale energy storage, and understanding the reactivity of electrode materials is crucial for improving the 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 (11[2 with combining macron]0) 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[double bond, length as m-dash]O functional groups due to complete water dissociation into the 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, which is not the case for the basal surface, in agreement with the experimentally hypothesized mechanism.

Research Organization:: Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1492389

Journal Information:: Physical Chemistry Chemical Physics, Journal Name: Physical Chemistry Chemical Physics Journal Issue: 23 Vol. 19; ISSN 1463-9076; ISSN PPCPFQ

Country of Publication:: United States

Language:: English

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First-principles study of adsorption–desorption kinetics of aqueous V ²⁺ /V ³⁺ redox species on graphite in a vanadium redox flow battery