Exploring high-capacity hydrogen storage in Be/Li-decorated boron-substituted C20 nanocages: A first-principles study

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2025-05-24 DOI:10.1016/j.ijhydene.2025.05.214

Shakti S. Ray , Abhinav Kumar , Majed Al-subah , Bhavesh Kanabar , N. Beemkumar , Kavitha V , Jajneswar Nanda , Sumit Kaushal , Bhavik Jain , Ankit Dilipkumar Oza

{"title":"Exploring high-capacity hydrogen storage in Be/Li-decorated boron-substituted C20 nanocages: A first-principles study","authors":"Shakti S. Ray , Abhinav Kumar , Majed Al-subah , Bhavesh Kanabar , N. Beemkumar , Kavitha V , Jajneswar Nanda , Sumit Kaushal , Bhavik Jain , Ankit Dilipkumar Oza","doi":"10.1016/j.ijhydene.2025.05.214","DOIUrl":null,"url":null,"abstract":"<div><div>Herein, we present our investigation on the hydrogen storage in Be/Li decorated C<sub>12</sub>B<sub>8</sub> clusters using density functional theory study. Both the nanocages can accommodate maximum 16H<sub>2</sub> with an average adsorption energy of 0.21–0.11 eV/H<sub>2</sub> giving rise to a gravimetric density of 10.79 wt% crossing the target set by US-DOE. The structural stability of the systems was confirmed through maximum hardness (MHP) and minimum electrophilicity (MEP) principle. The nature of interaction between H<sub>2</sub> and Be/Li was found to be weak van der Waals interactions as characterized by quantum theory of atoms in molecules (QTAIM) analysis. Ab initio molecular dynamics (ADMP-MD) simulations further verified the structural integrity of the system and demonstrated effective hydrogen desorption at 300 K. The system exhibits an impressive hydrogen storage capacity highlighting its potential as a next-generation high-capacity hydrogen storage material.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"139 ","pages":"Pages 179-188"},"PeriodicalIF":8.1000,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Hydrogen Energy","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0360319925024899","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Herein, we present our investigation on the hydrogen storage in Be/Li decorated C₁₂B₈ clusters using density functional theory study. Both the nanocages can accommodate maximum 16H₂ with an average adsorption energy of 0.21–0.11 eV/H₂ giving rise to a gravimetric density of 10.79 wt% crossing the target set by US-DOE. The structural stability of the systems was confirmed through maximum hardness (MHP) and minimum electrophilicity (MEP) principle. The nature of interaction between H₂ and Be/Li was found to be weak van der Waals interactions as characterized by quantum theory of atoms in molecules (QTAIM) analysis. Ab initio molecular dynamics (ADMP-MD) simulations further verified the structural integrity of the system and demonstrated effective hydrogen desorption at 300 K. The system exhibits an impressive hydrogen storage capacity highlighting its potential as a next-generation high-capacity hydrogen storage material.

查看原文本刊更多论文

在Be/ li修饰的硼取代C20纳米笼中探索高容量储氢：第一性原理研究

本文采用密度泛函理论研究了Be/Li修饰C12B8簇的储氢性能。两种纳米笼均可容纳最大16H2，平均吸附能为0.21-0.11 eV/H2，重量密度为10.79 wt%，超过了美国能源部设定的目标。通过最大硬度（MHP）和最小亲电性（MEP）原理验证了体系的结构稳定性。通过分子原子量子理论（QTAIM）分析，发现H2与Be/Li之间的相互作用为弱范德华相互作用。从头算分子动力学（ADMP-MD）模拟进一步验证了该体系的结构完整性，并证明了该体系在300 K下的有效脱氢。该系统表现出令人印象深刻的储氢能力，突出了其作为下一代高容量储氢材料的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.