Lithium decoration of boron-doped hybrid fullerenes and nanotubes as a novel 3D architecture for enhanced hydrogen storage: A DFT study |
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| Affiliation: | 1. Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan, Canada;2. Department of Condensed Matter Physics, Cheikh Anta Diop University, Dakar, Senegal;1. Key Laboratory for Surface Engineering and Remanufacturing of Shaanxi Province, School of Chemical Engineering, Xi''an University, Xi''an 710065, China;2. Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China;3. School of Chemistry and Chemical Engineering, Henan Institute of Science and Technology, Xinxiang 453003, China;1. Graduate School of Natural and Applied Sciences, Gazi University, 06500, Teknikokullar, Ankara, Turkey;2. Department of Physics, Faculty of Sciences, Gazi University, 06500, Teknikokullar, Ankara, Turkey;1. Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong Special Administrative Region, People’s Republic of China;2. Engineering Research Center of Failure Analysis and Safety Assessment, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, People’s Republic of China |
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| Abstract: | A three dimensional (3D) dumbbell-like nanostructure composed by interconnected fullerenes and nanotubes with Lithium decoration and boron-doping (37Li@C139B31) has been proposed in virtue of density functional theory (DFT) and first-principles molecular dynamics (MD) simulations which shows excellent geometric and thermal stability. First-principles calculations are performed to investigate the hydrogen adsorption onto the 37Li@C139B31. The results indicate that B substitution can improve the metal binding and the average binding energy of 37 adsorbed Li atoms on the C139B31 (2.79 eV) is higher than the cohesive energy of bulk Li (1.63 eV) suppressing the clustering. Meanwhile, the H2 storage gravimetric density of 178H2@37Li@C139B31 reaches up to 15.9 wt% higher than the year 2020 target from the US department of energy (DOE). The average adsorption energy of H2 molecules falls in a desirable range of 0.18–0.27 eV. Moreover, grand canonical ensemble Monte Carlo (GCMC) simulations reveal that at room temperature the hydrogen gravimetric density (HGD) adsorbed on 37Li@C139B31 reaches up to 11.6 wt% at 100 bars higher than the DOE 2020 target. Our multiscale simulations indicate that our proposed nanostructure provides a promising medium for hydrogen storage. |
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| Keywords: | Hydrogen storage Fullerenes Nanotubes Lithium decoration DFT GCMC |
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