Abstract Hydrogen physisorption in lithium doped fullerene pillared graphene nanocomposites (Li-FPGNs) having tunable pore structures were examined under different temperature and pressure conditions via grand canonical Monte Carlo (GCMC) simulations. Different forms of fullerenes and Li doping ratios, which have considerable effects on the pore structures and surface properties of FPGNs, were considered to optimize the gravimetric, volumetric and deliverable hydrogen adsorption performances of FPGNs. The GCMC simulations confirmed that the hydrogen adsorption performances of undoped FPGNs could be significantly enhanced with the appropriate selection of the doping ratio and types of fullerenes especially at ambient temperature or low-pressure conditions. Particularly, the GCMC simulations showed that the total gravimetric adsorption capacity of Li-FPGNs with doping ratio of Li:C = 15:100 could reach 9.1 wt% at 77 K and 1 bar, which corresponds to about two times increment in the hydrogen storage performance of undoped FPGNs. Moreover, the GCMC simulations demonstrated that Li doping could enhance the excess hydrogen storage capacity of FPGNs up to three times at ambient temperature. These results revealed that Li-FPGNs are promising candidates in the field of hydrogen storage.

中文翻译：

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用于增强储氢能力的锂掺杂富勒烯柱撑石墨烯纳米复合材料：一项计算研究

摘要 通过正则蒙特卡罗 (GCMC) 模拟，研究了在不同温度和压力条件下具有可调孔结构的锂掺杂富勒烯柱撑石墨烯纳米复合材料 (Li-FPGNs) 中的氢物理吸附。不同形式的富勒烯和锂掺杂比例对 FPGNs 的孔结构和表面性质有相当大的影响，被认为可以优化 FPGNs 的重量、体积和可输送的氢吸附性能。The GCMC simulations confirmed that the hydrogen adsorption performances of undoped FPGNs could be significantly enhanced with the appropriate selection of the doping ratio and types of fullerenes especially at ambient temperature or low-pressure conditions. 特别，GCMC 模拟表明，掺杂比为 Li:C = 15:100 的 Li-FPGNs 的总重量吸附容量可以在 77 K 和 1 bar 下达到 9.1 wt%，这对应于大约两倍的储氢性能增量未掺杂的 FPGN。此外，GCMC 模拟表明，在环境温度下，Li 掺杂可以将 FPGN 的过量储氢能力提高三倍。这些结果表明，Li-FPGNs 在储氢领域是很有前途的候选者。GCMC 模拟表明，在环境温度下，Li 掺杂可以将 FPGN 的过量储氢能力提高三倍。这些结果表明，Li-FPGNs 在储氢领域是很有前途的候选者。GCMC 模拟表明，在环境温度下，Li 掺杂可以将 FPGN 的过量储氢能力提高三倍。这些结果表明，Li-FPGNs 在储氢领域是很有前途的候选者。