TY - JOUR
T1 - Li-diffusion pathways in Zr2CO2 and Zr2CS2 MXenes using the Bond Valence Sum model
AU - Papadopoulou, Konstantina A.
AU - Chroneos, Alexander
AU - Christopoulos, Stavros Richard G.
N1 - Funding Information:
The authors acknowledge support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation, United Kingdom , a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/1/1
Y1 - 2022/1/1
N2 - Two-dimensional materials such as MXenes are being actively considered by the community for energy storage applications. Here, we employ Density Functional Theory (DFT) to model O and S terminated Zr2C MXenes. We find that the most energetically favourable positions for the termination atoms to sit are on top of the second-layer Zr atoms, in agreement with previous studies. Finally, arbitrarily placing a Li-ion on the surface of the MXenes, we apply the Bond Valence Sum (BVS) model to calculate Bond Valence Site Energies (BVSE). We show that BVS is a good substitute for DFT particularly for diffusion pathways, as it yields much faster results and with good accuracy, with the added advantage of not needing exact positions for the atoms. BVS can, therefore, be used as a quick filter when searching for low migration barriers in MXenes and two-dimensional materials.
AB - Two-dimensional materials such as MXenes are being actively considered by the community for energy storage applications. Here, we employ Density Functional Theory (DFT) to model O and S terminated Zr2C MXenes. We find that the most energetically favourable positions for the termination atoms to sit are on top of the second-layer Zr atoms, in agreement with previous studies. Finally, arbitrarily placing a Li-ion on the surface of the MXenes, we apply the Bond Valence Sum (BVS) model to calculate Bond Valence Site Energies (BVSE). We show that BVS is a good substitute for DFT particularly for diffusion pathways, as it yields much faster results and with good accuracy, with the added advantage of not needing exact positions for the atoms. BVS can, therefore, be used as a quick filter when searching for low migration barriers in MXenes and two-dimensional materials.
KW - Bond Valence Sum
KW - Conductive pathways
KW - Energy barrier
KW - Li diffusion
KW - MXenes
UR - http://www.scopus.com/inward/record.url?scp=85115400831&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2021.110868
DO - 10.1016/j.commatsci.2021.110868
M3 - Article
AN - SCOPUS:85115400831
VL - 201
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
M1 - 110868
ER -
