HAL (France)
open access
Progressive Dehydrogenation of LiNH2 Materials on Ru(0001) Based on ab initio Interface Models
Density Functional Theory calculations were performed to design atomistic models of ruthenium surfaces interfaced with partially dehydrogenated lithium‐based layers (LiNH 2 , Li 2 NH, and Li 3 N). The structural, energetic, and magnetic properties of Li 2 NH and Li 3 N bulks and surfaces were system
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