In:
Physica Scripta, IOP Publishing, Vol. 98, No. 2 ( 2023-02-01), p. 025710-
Kurzfassung:
Currently, MXenes have been identified as promising candidate electrode materials for Na-ion batteries because of their excellent energy storage and electrical conductivity. Among them, dual transition metal MXenes have attracted attention due to their excellent properties as anode materials for Na-ion batteries. In order to explore the reason why dual transition metal MXenes outperform single transition metal MXenes, we systemically investigated and compared the performance of TiNbC-based dual transition metal MXenes (TiNbC, TiNbCF 2 , and TiNbCO 2 ) with that of Nb 2 C-based single transition metal MXenes (Nb 2 C, Nb 2 CF 2 , and Nb 2 CO 2 ) as anode materials for Na-ion batteries based density functional theory calculations. The results showed that TiNbC, TiNbCO 2 , Nb 2 C, and Nb 2 CO 2 are promising anode materials for Na-ion batteries due to the low diffusion barrier and high capacity of Na on their surfaces. Compared with the Nb 2 C-based single transition metal MXenes, the TiNbC-based dual transition metal MXenes have better adsorption performance, diffusion rate, and theoretical storage of Na atoms. The higher adsorption ability of TiNbC and TiNbCO 2 to Na atoms was attributed to the synergistic effect of Ti and Nb which increases the interaction between the substrate and Na. This conclusion provides a new insight for the development of other high-performance MXenes-based anode materials for Na-ion batteries.
Materialart:
Online-Ressource
ISSN:
0031-8949
,
1402-4896
DOI:
10.1088/1402-4896/acb46a
Sprache:
Unbekannt
Verlag:
IOP Publishing
Publikationsdatum:
2023
ZDB Id:
1477351-X
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