Issue 23, 2017

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 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.

Graphical abstract: First-principles study of adsorption–desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow battery

Supplementary files

Article information

Article type
Communication
Submitted
11 Сәу. 2017
Accepted
16 Мам. 2017
First published
16 Мам. 2017

Phys. Chem. Chem. Phys., 2017,19, 14897-14901

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, 19, 14897 DOI: 10.1039/C7CP02350B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements