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مهتاب دهقانی

Hydrogen is recognized as a clean and sustainable energy source that can help reduce reliance on fossil fuels and combat climate change. However, efficient and safe hydrogen storage remains a significant challenge. This study investigates the hydrogen storage capacity on an 8-16-4 graphyne substrate decorated with sodium, metal to enhance hydrogen storage capabilities. The two-dimensional nanostructure of 8-16-4 graphyne, consisting of sp and sp2 hybridized carbon atoms and featuring a zero-energy gap with two Dirac points, was selected due to its unique electronic properties. Computational studies were conducted to examine hydrogen adsorption on all adsorption sites of the 8-16-4 graphyne supercell. This research employed density functional theory (DFT) with the second-order Grimme dispersion correction (DFT-D2), the DNP basis set, and the GGA/PBE approximation. The results demonstrated that the adsorption energy of sodium on the most stable decorated substrate is -3.763 eV. Additionally, the adsorption energy of hydrogen molecules on the sodium-decorated substrate was found to be -0.413 eV. Based on the comparison of hydrogen adsorption energies on the 8-16-4 graphyne substrate decorated with the aforementioned metals, the sodium-decorated substrate exhibited the most stable structure for hydrogen adsorption. This indicates strong and favorable interactions for efficient hydrogen storage, with the potential to store up to nine hydrogen molecules on this substrate.

Hydrogen Storage, 8-16-4 Graphyne, Metal Decoration Sodium, Adsorption Energy, Density Functional Theory

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دهقانی، مهتاب، 1403، مطالعه محاسباتی خواص ساختاري و الکتروني نانوساختار 8-16-4 گرافاین خالص و تزئین شده با فلز سديم و بررسي جذب هیدروژن روي آن ها، بيست و چهارمين كنفرانس شيمي فيزيك ايران (انجمن شيمي ايران)، https://conf.ui.ac.ir/fa/archive_index.php?c=HN-ipcc24&aid=1510171