Please use this identifier to cite or link to this item:
http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/3393
Title: | High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes |
Authors: | Anikina, E. Naqvi, S.R. Bae, H. Lee, H. Luo, W. Ahuja, R. Hussain, T. |
Keywords: | Hydrogen storage Monolayer Nitrogenated holey graphene (C2N) Metal decoration DFT Thermodynamic analysis |
Issue Date: | 4-May-2022 |
Abstract: | Motivated by the need for an effective way of storing hydrogen (H2), a promising energy carrier, we have performed density functional theory (DFT) calculations with different van der Waals corrections coupled with the statistical thermodynamic analysis and ab initio molecular dynamics (AIMD) on the light-metal decorated nitrogenated holey graphene (C2N) monolayers. We have found that the decoration by selected light metals (Na, Mg, Ca) improves the H2 adsorption on the C2N to the desired levels (>150 meV/H2). Moreover, the metal dopants strongly bonded with C2N even at higher doping concentrations, which invalidates the metal clusters formation. Among considered metals, Na and Mg resulted in H2 storage capacities of 5.5 and 6.9 wt%, respectively, which exceed the target set by the U.S. Department of Energy's for 2025. Thermodynamic analysis and the AIMD simulations were employed to investigate the H2 sorption at varied conditions of temperature and pressure for practical applications. |
URI: | http://localhost:8080/xmlui/handle/123456789/3393 |
Appears in Collections: | Year-2022 |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Full Text.pdf | 2.47 MB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.