First-principles identification of the origin for higher activity of surface doped carbon nanohorn: Impact on hydrogen storage |
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| Affiliation: | 1. Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, West Bengal, India;2. Department of Physics, SRM University – AP, Amaravati, 522502, Andhra Pradesh, India;3. Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, 400085, Maharashtra, India;4. Department of Metallurgical and Materials Engineering Jointly with Department of Physics and School of Nano Science & Technology, Indian Institute of Technology, Kharagpur, 721 302, West Bengal, India;1. Yildiz Technical University, Istanbul, Turkey;2. Texas A&M University, Kingsville, TX 78363, USA;1. Department of Materials and Chemistry, Nanomaterial Research Institute (NMRI), National Institute of Industrial Science and Technology (AIST), Central 5, 1-1-1 Higashi, Tsukuba 305-8565, Japan;2. Department of Materials and Chemistry, CNT-Application Research Center, AIST, Central 5, 1-1-1 Higashi, Tsukuba 305-8565, Japan;1. MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Institute of Theoretical and Simulational Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150001, PR China;2. Institute of Theoretical Chemistry, Jilin University, 2, Liu Tiao Road, Chaoyang District, Changchun, 130023, Jilin Province, PR China;3. Department of Physics, Harbin Institute of Technology, Harbin, 150001, PR China;4. Chongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Chongqing University Huxi Campus, Chongqing, 401331, PR China |
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| Abstract: | Presence of curvature is considered as a tuning parameter to activate the hydrogen storage capability of carbon nanostructures. Here, we explicate the role of ‘intra-curvature’ in a set of single-walled carbon nanohorns (SWCNHs), to adsorb light metal ad-atoms (M) e.g. Li, Na, Ca and subsequently explore the metal-doped systems for hydrogen storage application using density functional theory. The binding strength of ad-atoms on SWCNHs of different curvature is correlated with the π electron occupancy of the corresponding carbon ring. Higher π electron occupancy causes significantly high binding energy of the metal ad-atoms (M), thereby indicating high stability of those M−C bonds for intra-curvature values more than 11⁰, even at a higher temperature. After full hydrogenation, Li-doped SWCNHs are found to contain a maximum of 7.5 wt % of hydrogen. Overall, our results indicate that Li-doped SWCNHs with intra-curvature values higher than 11⁰, is a potential candidate for hydrogen storage. |
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| Keywords: | Carbon nanohorn Curvature π electron occupancy Metal doping Hydrogen storage Molecular dynamics |
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