Author(s) |
Kaur, Surinder Pal
Hussain, Tanveer
Kaewmaraya, Thanayut
Kumar, T J Dhilip
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Publication Date |
2023-08-05
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Abstract |
<p>The emergence of hydrogen (H<sub>2</sub>) as a future carrier of energy and the issue related to its storage leads to the exploration of two-dimensional materials, which have the potential to be explored as H<sub>2</sub> storage materials. In this regard, potential of alkali metals (Li/Na/K) decorated two-dimensional carbon-nitride (C<sub>9</sub>N<sub>4</sub>) monolayer is studied for H<sub>2</sub> storage by performing first-principles density functional theory (DFT) computations. Metal dopants, Li, Na, and K show strong binding interactions with the C<sub>9</sub>N<sub>4</sub> due to the transfer of charges from the formers to the later. In addition to strong bindings with C<sub>9</sub>N<sub>4</sub> high diffusion barriers further nullify the cluster formation among metal dopants. The effect of temperature on the stability of alkali metal decorated C<sub>9</sub>N<sub>4</sub> is studied in terms of ab-initio molecular dynamics (AIMD) simulations. The effect of metal decoration on electronic as well as magnetic properties of C<sub>9</sub>N<sub>4</sub> are studied in terms of partial density of states (PDOS) plots. We find that each Li of Li-doped C<sub>9</sub>N<sub>4</sub> (Li@C<sub>9</sub>N<sub>4</sub>) can stably binds six H<sub>2</sub> molecules without disintegration and results in the average adsorption energy of −0.20 eV, leading to a notably high H<sub>2</sub> storage capability of 11.9 wt%. Similarly, the storage capacities and average H<sub>2</sub> adsorption energies in the case of Na@C<sub>9</sub>N<sub>4</sub> and K@C<sub>9</sub>N<sub>4</sub> complexes fulfil the US Department of Energy (DOE) criteria. The electronic, AIMD, and thermodynamics analysis in this study provide an insight into that alkali metal decorated C<sub>9</sub>N<sub>4</sub> as reversible H<sub>2</sub> storage material.</p>
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Citation |
International Journal of Hydrogen Energy, 48(67), p. 26301-26313
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ISSN |
1879-3487
0360-3199
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Link | |
Publisher |
Elsevier Ltd
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Title |
Reversible hydrogen storage tendency of light-metal (Li/Na/K) decorated carbon nitride (C9N4) monolayer
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Type of document |
Journal Article
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Entity Type |
Publication
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