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- W4382940779 abstract "In recent years, various applications of two-dimensional carbon nanomaterial phagraphene, whose protocells contain 5, 6 and 7 carbon rings, have been investigated. In this paper, first-principles and Grand Canonical Monte Carlo (GCMC) simulation methods are used to study the hydrogen storage properties of primitive and B-doped lithium modified phagraphene. The DFT results show that the binding energy of lithium atoms in Li-phagraphene is 2.0 eV. After B doping, the binding energy was significantly increased to 2.8 eV, and the molecular weight ratio of hydrogen was 13.07 wt%. According to the calculation of GCMC, the hydrogen storage weight ratio could reach 6.36 wt% under the environmental conditions of 298 K and 1 bar. The calculated Van't Hoff equation shows that doping B is more conducive to hydrogen desorption at atmospheric pressure. These results indicate that Li-modified B-doped phagraphene is a candidate material for realizing reversible hydrogen storage in near-environmental conditions." @default.
- W4382940779 created "2023-07-04" @default.
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- W4382940779 date "2023-07-01" @default.
- W4382940779 modified "2023-09-26" @default.
- W4382940779 title "The performance of Li-modified B-doped phagraphene as a reversible hydrogen storage material in near-environmental conditions" @default.
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- W4382940779 doi "https://doi.org/10.1016/j.apsusc.2023.157950" @default.
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