Two-dimensional functionalized MBene Mg 2 B 3 T (T = O, H, and F) monolayers as anode materials for high-performance K-ion batteries
Two-dimensional metal borides have received attention as high performance battery anode materials. During the practical application, the 2D surface terminalization is an inevitable problem. This study employs first-principles calculations to investigate the termination of the Mg B monolayer with O,...
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Published in | Physical chemistry chemical physics : PCCP Vol. 26; no. 39; pp. 25623 - 25631 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
England
09.10.2024
|
Online Access | Get full text |
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Summary: | Two-dimensional metal borides have received attention as high performance battery anode materials. During the practical application, the 2D surface terminalization is an inevitable problem. This study employs first-principles calculations to investigate the termination of the Mg
B
monolayer with O, H, F, and Cl groups. These structures' stabilities are examined through energetic, mechanical, kinetic and thermodynamic stability studies. Electronic property analysis shows that Mg
B
T (T = O, H, F, and Cl) monolayers are all metallic. Calculated results reveal that the Mg
B
O, Mg
B
H, and Mg
B
F monolayers exhibit high K ion storage capacities (up to 826 mA h g
, 980 mA h g
, and 804 mA h g
, respectively), with diffusion barriers of 0.338 eV, 0.490 eV, and 0.507 eV, respectively. More importantly, the calculated in-plane lattice constants of the substrate materials exhibit a minimal variation and the observed volume expansion is almost negligible (less than 0.08%) during the entire potassization process, which is much lower than that of the pristine Mg
B
monolayer. This structural stability is attributed to the presence of surface functional groups. These results provide helpful insights into designing and discovering other high-capacity anode materials for batteries. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/D4CP02402H |