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Title: Lithium decoration of three dimensional boron-doped graphene frameworks for high-capacity hydrogen storage

Based on density functional theory and the first principles molecular dynamics simulations, a three-dimensional B-doped graphene-interconnected framework has been constructed that shows good thermal stability even after metal loading. The average binding energy of adsorbed Li atoms on the proposed material (2.64 eV) is considerably larger than the cohesive energy per atom of bulk Li metal (1.60 eV). This value is ideal for atomically dispersed Li doping in experiments. From grand canonical Monte Carlo simulations, high hydrogen storage capacities of 5.9 wt% and 52.6 g/L in the Li-decorated material are attained at 298 K and 100 bars.
Authors:
; ; ; ; ; ; ; ;  [1] ;  [2]
  1. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China)
  2. Institute for Advanced Materials, Jiangsu University, Zhenjiang 212013 (China)
Publication Date:
OSTI Identifier:
22412632
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 6; 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; BINDING ENERGY; BORON; CAPACITY; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; EV RANGE; GRAPHENE; HYDROGEN STORAGE; LITHIUM; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; PHASE STABILITY; TEMPERATURE RANGE 0273-0400 K; THREE-DIMENSIONAL CALCULATIONS; THREE-DIMENSIONAL LATTICES