Enhanced hydrogen storage in graphdiyne through compressive strain: Insights from density functional theory simulations

被引:0
|
作者
Vaidyanathan, Antara [1 ]
Wagh, Vaibhav [1 ]
Chakraborty, Brahmananda [2 ,3 ]
机构
[1] Ramnarain Ruia Autonomous Coll, Dept Chem, Mumbai 400019, India
[2] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Trombay, Mumbai 400085, India
[3] Homi Bhabha Natl Inst, Mumbai 400085, India
关键词
Biaxial compression; Strain engineering; Spatial confinement; Energy storage; LOCAL CURVATURE; GRAPHENE; GRAPHYNE; ADSORPTION; FAMILY;
D O I
10.1016/j.est.2025.116153
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
Hydrogen storage in solid-state materials can effectively make hydrogen-powered fuel cell vehicles possible in light-duty vehicles. Herein, we have explored the hydrogen storage performance of graphdiyne under 2 % compressive biaxial strain (G@2S). We have used first principles calculations to compare the interaction of hydrogen in pristine graphdiyne and G@2S. The hydrogen adsorption energy improved substantially in the presence of strain, and G@2S could load 6.942 wt% of hydrogen with an adsorption energy of -0.224 eV/H2. The application of strain altered the electronic structure of graphdiyne by reducing the bandgap, and a charge redistribution occurred between the atoms of G@2S. This induced polarization in the adsorbing hydrogen molecules thereby improving the adsorption energy towards hydrogen as compared to that in pristine graphdiyne. G@2S remained structurally stable at 300 K as verified via ab initio molecular dynamics simulations. The adsorbed hydrogen may be released by elevating temperatures to 290 K at 12 bars for hydrogen delivery. In summary, we find that strain engineering can be a promising strategy for improving the hydrogen storage performance of carbon nanomaterials like graphdiyne.
引用
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页数:11
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