Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2021-03-26 , DOI: 10.1016/j.physe.2021.114756 Mehak Singla , Neena Jaggi
A theoretical analysis was conducted with the aid of density functional theory to examine the interaction of hydrogen molecule with copper decorated nitrogen doped defective graphene nanoribbons. According to the previous studies, vacancy defects in graphene have been shown to be useful not only to improve its reactivity but also to avoid the clustering tendency of transition metals. Thus, in the present study single vacancy defects were created and doped with nitrogen atoms to form a pyridine like structure. We investigated the capability of Cu decorated SV+1N, SV+2N, SV+3N graphene geometry for hydrogen molecule, and developed potential results after optimization. The observed parameters for the study included binding energies, adsorption energies, band gaps, charge transfer, the density of state plots for the optimized geometries. All these parameters change with the concentration of N atoms around the vacancy site. The results show that Cu decorated SV+3 N is the most efficient candidate for hydrogen molecule interaction. Also, there was no dissociation of hydrogen molecule that enabled reversible storage accessible.
中文翻译:
DFT研究:铜装饰的氮掺杂缺陷石墨烯纳米带中增强的氢感测性能
借助密度泛函理论进行了理论分析,以检验氢分子与铜装饰的氮掺杂缺陷石墨烯纳米带的相互作用。根据先前的研究,石墨烯中的空位缺陷已被证明不仅可用于改善其反应性,而且还可避免过渡金属的聚集趋势。因此,在本研究中,产生了单个空位缺陷并掺杂了氮原子以形成吡啶样结构。我们研究了铜装饰的SV + 1N,SV + 2N,SV + 3N石墨烯几何结构对氢分子的能力,并在优化后得出了潜在的结果。研究中观察到的参数包括结合能,吸附能,带隙,电荷转移,优化几何结构的状态图密度。所有这些参数随空位周围N原子的浓度而变化。结果表明,Cu修饰的SV + 3 N是氢分子相互作用的最有效候选物。还,