The Density Functional Tight Binding (DFTB) Approach for Investigating Vacancy and Doping in Graphene as Hydrogen Storage

Y. Hidayat, Fitria Rahmawati, Khoirina Dwi Nugrahaningtyas, Paulus Bagus Swandito
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引用次数: 0

Abstract

A study on graphene defects for hydrogen storage has been successfully conducted using the Density Functional Tight Binding (DFTB) approach. The research aimed to modify solid materials for hydrogen storage. A 4 × 4 × 1 unit cell was used as the basis, while the supercell used for sampling was enlarged to 40 × 40 × 1. The analyzed data included changes in Density of States (DOS), Fermi level shifts, electronic band structures, formation energy, adsorption energy, and isosurfaces for each graphene orientation. It has been observed that modifying the surface structure of graphene can alter the electronic properties of graphene. This is indicated by shifts in DOS intensity, characterized by increased electronic intensity around the Fermi level total density charge different. The interaction energy between graphene and hydrogen gas has been determined to be -0.0155 eV for H-epoxy graphene, -0.4941 eV for H-monovacancy graphene, and -0.0424 eV for HN-monovacancy graphene. The presence of the vacancy increase the potential to adsorp hydrogen.
密度泛函紧密结合 (DFTB) 法研究石墨烯中的空位和掺杂储氢
利用密度泛函紧密结合(DFTB)方法,成功开展了一项有关用于储氢的石墨烯缺陷的研究。该研究旨在改造固体材料以实现储氢。分析数据包括石墨烯各取向的状态密度(DOS)、费米级移动、电子带结构、形成能、吸附能和等表面的变化。据观察,改变石墨烯的表面结构可以改变石墨烯的电子特性。这表现在 DOS 强度的变化上,其特点是费米级附近的电子强度增加,总密度电荷不同。经测定,H-环氧石墨烯与氢气之间的相互作用能为-0.0155 eV,H-单质石墨烯为-0.4941 eV,HN-单质石墨烯为-0.0424 eV。空位的存在增加了吸附氢的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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