Investigation on the effect of Co doping on structure, electronic, and hydrogen storage properties of Mg2FeH6

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-11-27 DOI:10.1016/j.jmgm.2024.108916

Li Ping Ding , Fei Yue Qiao , Hong Yuan Xu , Shao Fei Lei , Peng Shao

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Abstract

Metal hydrides, particularly magnesium-based materials, exhibit excellent hydrogen storage capabilities. Among these, Mg₂FeH₆ stands out for its high hydrogen storage capacity, but it faces limitations due to low thermodynamic stability and high hydrogen desorption temperature. To overcome these challenges, we investigated the potential of Co doping to improve hydrogen storage properties. Based on first-principles calculations, we systematically explored the structures, electronic properties and hydrogen storage capabilities of a novel Mg-Fe-Co-H alloy. We found that Co doping significantly reduced the band gap by 1.14 eV, promoting electron transitions and accelerating hydrogen desorption kinetics. Additionally, Co doping alters the Fe-H interaction, increasing bond lengths and facilitating the hydrogen dissociation. Although Co doping slightly decreases hydrogen storage capability of Mg₂FeH₆ (from 5.45 wt% to 5.32 wt%), it significantly lowers desorption temperature from 651 K (Mg₂FeH₆) to 543 K (Mg₂Fe_1/8Co_7/8H₆). This study highlights the innovative potential of Co doping to enhance the performance of Mg₂FeH₆-based hydrogen storage materials, offering promising prospects for advancing hydrogen energy technologies.

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.