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, Na2N and K22N, as hydrogen storage materials are evaluated by the first-principles calculations. In particular, we find that Na2N 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 H2 … Show more
“…In our calculations, their lattice constants are 3.70, 3.52 and 3.05 Å, respectively, which are consistent with the previous results. 46,47 Considering the lattice mismatch with respect to the Ca 2 N monolayer, the discussion will be focused on the T-phase Na 2 N.…”
In atomically thin p–n junctions, the traditional strategies such as doping and implantation for realizing the p- or n- region will fail at nanoscale, and the Schottky barrier and Fermi...
“…In our calculations, their lattice constants are 3.70, 3.52 and 3.05 Å, respectively, which are consistent with the previous results. 46,47 Considering the lattice mismatch with respect to the Ca 2 N monolayer, the discussion will be focused on the T-phase Na 2 N.…”
In atomically thin p–n junctions, the traditional strategies such as doping and implantation for realizing the p- or n- region will fail at nanoscale, and the Schottky barrier and Fermi...
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