Journal
APPLIED SURFACE SCIENCE
Volume 546, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2021.149096
Keywords
MXene; 2D materials; Surface functionalization; Potassium-ion battery; First-principle calculations
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Funding
- China Postdoctoral Science Foundation [2019M663460]
- National Natural Science Foundation of China [11904047]
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The study found that S-functionalized MXenes as anodes for KIBs exhibit metallic properties and structural integrity, with fast charge-discharge rates and high theoretical capacities.
Potassium-ion batteries (KIBs) are potential substitutions of lithium-ion batteries, considering the superiority of K in abundance and safety compared with lithium. Recently, the MXenes emerged as a significant class of two-dimensional materials in energy storage applications. Herein we investigated the performances of two S-functionalized MXenes (S-MXenes), Ti2CS2 and Ti2NS2, as anodes for KIBs through first-principle calculations. The results show that both S-MXenes possess metallic nature and structural integrity. Besides, the two functionalized structures exhibit strong adsorptions and low diffusion energy barriers, suggesting fast charge-discharge rates. By reaching the ultimate structural configurations, the theoretical capacities are as high as 312 mAh/g with low but positive open circuit voltage. All the performances reveal that the S-MXenes are promising anode materials for KIBs and expand their application as electrode materials.
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