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Superalkali functio...
Superalkali functionalized two-dimensional haeckelite monolayers : A novel hydrogen storage architecture
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- Ian, Jason J. (author)
- Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India.
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- Pal, Yash (author)
- Hindustan Inst Technol & Sci, Sch Aeronaut Sci, Chennai 603103, Tamil Nadu, India.
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- Anees, P. (author)
- HBNI, Indira Gandhi Ctr Atom Res IGCAR, Mat Phys Div, Mat Sci Grp, Kalpakkam 603102, Tamil Nadu, India.
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- Bae, Hyeonhu (author)
- Konkuk Univ, Dept Phys, Seoul 05029, South Korea.
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- Lee, Hoonkyung (author)
- Konkuk Univ, Dept Phys, Seoul 05029, South Korea.
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- Ahuja, Rajeev, 1965- (author)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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- Hussain, Tanveer (author)
- Indian Inst Technol IIT Ropar, Dept Phys, Rupnagar 140001, Punjab, India.;Univ New England, Sch Sci & Technol, Armidale, NSW, Australia.
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- Panigrahi, Puspamitra (author)
- Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India.
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Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India Hindustan Inst Technol & Sci, Sch Aeronaut Sci, Chennai 603103, Tamil Nadu, India. (creator_code:org_t)
- Elsevier, 2022
- 2022
- English.
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In: International journal of hydrogen energy. - : Elsevier. - 0360-3199 .- 1879-3487. ; 47:78, s. 33391-33402
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Exploring efficient storage mediums is the key challenge to accomplish a sustainable hydrogen economy. Material-based hydrogen (H-2) storage is safe, economically viable and possesses high gravimetric density. Here, we have designed a novel H-2 storage architecture by decorating graphene-like haeckelite (r57) sheets with the super-alkali (NLi4) clusters, which bonded strongly with the r57. We have performed van der Waals corrected density functional theory (DFT) calculations to study the structural, electronic, energetic, charge transfer, and H-2 storage properties of one-sided (r57-NLi4) and two-sided (r57-2NLi(4)) coverage of r57 sheets. Exceptionally high H-2 storage capacities of 10.74%, and 17.01% have been achieved for r57-NLi4, and r57-2NLi(4) systems, respectively that comfortably surpass the U.S. Department of Energy's (DOE) targets. Under maximum hydrogenation, the average H-2 adsorption energies have been found as -0.32 eV/H-2, which is ideal for reversible H-2 storage applications. We have further studied the effects of mechanical strain to explore the H-2 desorption mechanism. Statistical thermodynamic analysis has been employed to study the H-2 storage mechanism at varied conditions of pressures and temperatures. Our findings validate the potential of r57-xNLi(4) as efficient H-2 storage materials.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- Haeckelite sheets
- Super-alkali
- Functionalization Storage capacity
- Mechanical strain
Publication and Content Type
- ref (subject category)
- art (subject category)
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