Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session SS01: V: Poster Sessions II (1:30pm-3pm, PST)
1:30 PM,
Tuesday, March 21, 2023
Room: Virtual Room 1
Abstract: SS01.00043 : Ionic Transport in V2O5 from First Principles*
Presenter:
Gavin Holbrook
(University of Conecticut)
Author:
Gavin Holbrook
(University of Conecticut)
Collaboration:
N/A
Department of Physics and Astronomy, University of Kansas, Lawrence, Kansas, 66045, USA
V2O5 is a very promising battery electrode material that can intercalate not only Li,
but also more abundant alkaline metals such as Na and K, and even multivalent ions
such as Mg, Ca, Zn, and Al. These various ions have large ionic size differences and will
lead to different intercalation chemistry. Additionally, V2O5 can occur in several
polymorphs, with at least 7 different polymorphs observed. This wide variety of
potential intercalants and polymorphs complicates a thorough understanding of the ionic
transport in V2O5. To address this, we used density functional theory (DFT) calculations
using the nudged elastic band method to calculate the barriers for ionic transport. Given
the layered nature of V2O5, van der Waals interactions are explicitly included. We will
compare the barriers for various intercalants in several polymorphs. The obtained
insights can be used to optimize future V2O5 -based battery electrodes.
*This work was supported by the University of Kansas Physics & Astronomy department through the NSF REU Award 2149897.
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