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Title: Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

The geometric stability and hydrogen storage capacity of Li decorated oxidized γ-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C=O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29 eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attached Li density, a maximum hydrogen storage density 12.03 wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24 eV/H{sub 2}, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material.
Authors:
; ; ; ; ; ; ;  [1]
  1. School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)
Publication Date:
OSTI Identifier:
22308213
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BINDING ENERGY; CARBON; COMPUTERIZED SIMULATION; DENSITY; DISPERSIONS; DOUBLE BONDS; EV RANGE; HYDROGEN STORAGE; LITHIUM; MOLECULES; OXYGEN; POROUS MATERIALS; STABILITY; STRONG INTERACTIONS