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• W4220792019 abstract "Abstract It is a consensus that the hydrogen economy has come to a standstill due to the lack of feasible hydrogen storage solutions, especially, the suitable hydrogen storage materials. In this work, the potential of a new kind of two-dimensional (2D) AXenes, Na 2 N and K 2 N, as hydrogen storage materials are evaluated by the first-principles calculations. In particular, we find that Na 2 N in T phase indicates a hydrogen storage capacity as high as 6.25 wt% with a desirable hydrogen adsorption energy of –0.167 eV per H 2 molecule and a desorption temperature of 216 K, identifying T-phase Na 2 N to be a very promising reversible hydrogen storage material. In accordance to our results, H 2 –Na 2 N interaction causes H 2 charge polarization, which is responsible for the moderate binding strength. In addition, Gibbs adsorption free energy reveals that the system will be more stable as more H 2 molecules are loaded on the surface." @default.
• W4220792019 created "2022-04-03" @default.
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• W4220792019 date "2022-04-01" @default.
• W4220792019 modified "2023-09-25" @default.
• W4220792019 title "Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study" @default.
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• W4220792019 doi "https://doi.org/10.1088/2053-1591/ac60e5" @default.
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