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Title: H{sub 2} adsorption in Li-decorated porous graphene

Porous graphene (PG) has been decorated with Li atoms and subsequently studied the hydrogen (H{sub 2}) adsorption characteristics, by using Density Functional Theory (DFT)-based calculations. A 2×2 PG has been decorated with eight Li atoms. Upto four H{sub 2} molecules get adsorbed on each Li atom. The maximum H{sub 2} storage capacity that could be achieved in 2×2PG-8Li is 8.95 wt% which is higher than the U.S. DOE’s revised target for the on-board vehicles. The average H{sub 2} adsorption binding energy is 0.535 eV/H{sub 2}, which lies between 0.2-0.6 eV/H{sub 2} that is required for achieving adsorption and desorption at near ambient conditions. Thus, Li-decorated PG could be a viable option for on-board automobile applications.
Authors:
; ; ; ; ;  [1]
  1. Smart Materials Lab, Department of Physics, Thiagarajar College of Engineering, Madurai – 625015 (India)
Publication Date:
OSTI Identifier:
22490322
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 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; ADSORPTION; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; DESORPTION; EV RANGE; GRAPHENE; HYDROGEN; HYDROGEN STORAGE; MOLECULES; POROUS MATERIALS