P and Si functionalized MXenes for metal-ion battery applications
Type
ArticleAuthors
Zhu, Jiajie
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2017-04-10Permanent link to this record
http://hdl.handle.net/10754/623886
Metadata
Show full item recordAbstract
MXenes are a family of two-dimensional materials, composed of early transition metal carbides, nitrides, and carbonitrides, with great potential in energy storage systems, in particular in electrodes for Li, Na, K-ion batteries. However, so far the capacities are not competitive. In this context, we investigate P and Si functionalized MXenes for metal-ion battery applications, using first-principles calculations, since P and Si provide reaction products with high ion content. Replacement of the F and OH ligands of Ti2C and V2C with P and Si is demonstrated to be feasible (energy barriers of less than 0.128 eV) and the ion diffusion barriers turn out to be less than 0.32 eV. Importantly, the Li, Na, and K capacities are predicted to be 1767 mAh g−1, 711 mAh g−1, and 711 mAh g−1, respectively, thus being much higher than in the case of F and OH functionalization.Citation
Zhu J, Schwingenschlögl U (2017) P and Si functionalized MXenes for metal-ion battery applications. 2D Materials 4: 025073. Available: http://dx.doi.org/10.1088/2053-1583/aa69fe.Sponsors
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).Publisher
IOP PublishingJournal
2D MaterialsAdditional Links
http://iopscience.iop.org/article/10.1088/2053-1583/aa69fe/meta;jsessionid=E5A3CDC112878DA1EAE9627E73708D9C.ip-10-40-1-105ae974a485f413a2113503eed53cd6c53
10.1088/2053-1583/aa69fe