A DFT Approach and Perspective of Sodiation in Ag2O Host: Exploration towards Sodium Batteries
C. Hepsibah Priyadarshini,
V. Sudha,
S. Harinipriya
Abstract:Inspired by the high volumetric energy density and biocompatibility of Ag2O, an exploration of the sodiation mechanism with one and two Na atom(s) per Ag2O unit cell has been carried out. Here, Na adsorbed at tetrahedral interstitial site (TIS) of Ag2O emerges to be the most stable with energy of –6.98 eV leading to the formation of Na–Ag2O compound. The advancement of Ag2O towards a metallic state is evidenced by the absence of a forbidden energy gap in the band structure plot with Na inclusion. Also, the for… Show more
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