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

Journal Article · Mon Feb 09 00:00:00 EST 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4907975· OSTI ID:22412632

Wang, Yunhui; Meng, Zhaoshun; Liu, Yuzhen; You, Dongsen; Wu, Kai; Lv, Jinchao; Wang, Xuezheng; Deng, Kaiming; Lu, Ruifeng ^[1]; Rao, Dewei ^[2]

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1. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China)
2. Institute for Advanced Materials, Jiangsu University, Zhenjiang 212013 (China)

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.

• OSTI ID: 22412632
• Journal Information: Applied Physics Letters, Vol. 106, Issue 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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