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Hydrogen storage in lithium-decorated single vacancy and Stone-Wales defective silicene: A first-principles investigation
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  • Ravindran Sujith,
  • Aqshat Seth,
  • Sai Spoorti Gattu,
  • Sai Srinivasan K
Ravindran Sujith
Birla Institute of Technology & Science Pilani - Hyderabad Campus

Corresponding Author:[email protected]

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Aqshat Seth
Birla Institute of Technology & Science Pilani - Hyderabad Campus
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Sai Spoorti Gattu
Birla Institute of Technology & Science Pilani - Hyderabad Campus
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Sai Srinivasan K
University of Pennsylvania
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Abstract

Defect engineering and metal decoration onto 2-D materials have gained major attention as a means of creating viable hydrogen storage materials. This Density Functional Theory (DFT) based study presents lithium decorated single vacancy (SV) and Stone-Wales (SW) defective silicene as a viable media for storing hydrogen via physisorption. Introducing defects increases the Li adatom’s binding energy from -2.36 eV in pristine silicene to -3.44 eV and -2.73 eV in SV and SW silicene, respectively, thus preventing Li adatom clustering. The presence of defects and Li adatom further aid hydrogen adsorption onto the substrates with binding energies present in the US-DOE set range of -0.2 to -0.7 eV/H 2 with the highest binding energy measured to be -0.389 eV/H 2. It was seen that both the Li-decorated defective systems were able to effectively store multiple H 2 molecules up to 28 H 2 with the highest gravimetric density being 5.97 wt %. The projected density of state plots indicates a combined overlap of the Li (p) and Li (s) orbitals with the H (s) orbital leading to enhanced H 2 binding energies. Molecular dynamic simulations conducted at 300 K confirm the stability of the Li adatom as well as the adsorbed H 2 molecules at room temperature, establishing the viability of these systems as effective, high gravimetric density, physisorption-based hydrogen storage media.
01 Nov 2023Review(s) Completed, Editorial Evaluation Pending
01 Nov 2023Submitted to Energy Storage
03 Nov 2023Assigned to Editor
03 Nov 2023Submission Checks Completed
06 Nov 2023Reviewer(s) Assigned
06 Nov 2023Reviewer(s) Assigned