Calcium-decorated boron-carbide T-graphene nanocage for hydrogen storage: A DFT study

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI:10.1016/j.jpcs.2025.112922

Imran Hasan , Suranjana V. Mayani , Suhas Ballal , Abhayveer Singh , Shaker Al-Hasnaawei , T. Krithiga , Subhashree Ray , Kamal Kant Joshi

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Abstract

The Boron-carbide T-graphene (BC) nanocage, functionalized with a calcium (Ca) atom as an alkaline-earth metal dopant, was investigated for its potential as a high-capacity hydrogen storage material. All calculations were performed using density functional theory (DFT) at the B3LYP/6-311G(d,p) level of theory. A single Ca atom was initially decorated into the BC nanocage to evaluate its hydrogen adsorption capabilities. The results of Natural Bond Orbital (NBO) Analysis, molecular electrostatic potential (MEP) maps, and quantum theory of atoms in molecules (QTAIM) analysis revealed that the incorporation of Ca atoms with BC (Ca–BC) enhanced the adsorption of H₂ molecules. The Ca–BC nanocage demonstrated the ability to adsorb up to six H₂ molecules per Ca atom, with an average adsorption energy of approximately −0.20 eV per H₂ molecule, indicating physisorption. To further assess the hydrogen storage capacity, the BC nanocage was doped with the maximum possible number of Ca atoms (six Ca atoms, denoted as 6Ca–BC). This system exhibited a high gravimetric hydrogen storage capacity of 8.7 wt%, highlighting the potential of the Ca–BC nanocage as an excellent candidate for H₂ storage applications.

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用于储氢的钙修饰碳化硼t -石墨烯纳米笼：DFT研究

研究了碳化硼t -石墨烯（BC）纳米笼作为一种高容量储氢材料的潜力，并将钙（Ca）原子功能化为碱土金属掺杂剂。所有计算均采用B3LYP/6-311G（d,p）理论水平的密度泛函理论（DFT）进行。首先将单个Ca原子装饰到BC纳米笼中，以评估其吸氢能力。自然键轨道（NBO）分析、分子静电势（MEP）图和分子中原子量子理论（QTAIM）分析结果表明，Ca原子与BC （Ca - BC）的掺入增强了H2分子的吸附。Ca - bc纳米笼能够吸附多达6个H2分子，平均吸附能约为- 0.20 eV / H2分子，表明物理吸附。为了进一步评估储氢能力，在BC纳米笼中掺杂了尽可能多的Ca原子（6个Ca原子，记为6Ca-BC）。该体系具有8.7%的高重量储氢容量，突出了Ca-BC纳米笼作为储氢应用的优秀候选者的潜力。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.