MgScH15: A highly stable cluster for hydrogen storage

Chen, Hujie; Liang, Hao; Dai, Wei; Lu, Cheng; Ding, Kewei; Bi, Jie; Zhu, Ben‐Chao

doi:10.1016/j.ijhydene.2020.08.229

Cited by 44 publications

(12 citation statements)

References 53 publications

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“…In this structure, most of the hydrogen molecules are free in the cell. The H−H bond length is 0.79 Å, which is close to the bond length (0.76 Å) 47 of the hydrogen molecule. Based on its supercell structure (Figure S2), it is found that there are two types of clusters (MgH 5 and ScH 6 ), and two hydrogen atoms are shared by both clusters.…”

Section: Structural Stabilitysupporting

confidence: 64%

Structures and Electronic and Hydrogen Storage Properties of Magnesium Scandium Hydrides

et al. 2022

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MgH 2 is well known as a potential hydrogen storage material. However, its high thermodynamic stability, high dissociation temperature, slow absorption, and desorption kinetics severely limit its application. Aiming at these shortcomings, we try to improve the hydrogen storage property of MgH 2 by doping with transition metal Sc atoms. The structures and electronic and hydrogen storage properties of Mg−Sc−H systems have been systematically studied by combining the crystal structure analysis by particle swarm optimization and density functional theory method. The results show that the structure of MgScH 8 with the R3 space group is the most stable one, which is proved to be a wide-band gap (2.96 eV) semiconductor. The possible decomposition pathways, which are crucial for the applicability of R3-MgScH 8 as a hydrogen storage material, are studied, and the pathway of MgScH 8 → ScH 6 + Mg + H 2 is found to be the most favorable one under 107.8 GPa pressure, while above 107.8 GPa, MgScH 8 → Mg + Sc + 4H 2 becomes the most thermodynamically stable pathway and releases the maximum amount of hydrogen. Based on the root mean square deviation calculation, it is found that R3-MgScH 8 begins to melt at 400 K. The result of ab initio molecular dynamics simulations shows that the hydrogen release capacity (4.04 wt %) can be easily achieved at 500 K, thus making MgScH 8 a potential hydrogen storage material.

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Section: Structural Stabilitysupporting

confidence: 64%

Structures and Electronic and Hydrogen Storage Properties of Magnesium Scandium Hydrides

et al. 2022

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“…Out of these 1500 structures obtained from the genetic algorithm run, we consider those isomers of each cluster which lie within an energy range of 0.25 eV with respect to the corresponding lowest energy isomer, and re‐optimize them using TPSS functional and MDef2 basis set as implemented in the Gaussian 16 program package. In this respect, we wish to note that besides GA, the Particle Swarm Optimization technique has also recently been employed to optimize the structures of small‐sized clusters [48–51] …”

Section: Computational Detailsmentioning

confidence: 99%

“…In this respect, we wish to note that besides GA, the Particle Swarm Optimization technique has also recently been employed to optimize the structures of small-sized clusters. [48][49][50][51] It is widely known that hybrid functionals, which occupy a higher rung in the Jacob ladder than meta-GGA, [52] are good for predicting the adsorption characteristics of the clusters due to the incorporation of a portion of exact exchange from Hartree-Fock theory. Keeping this in mind, we also employ the TPSSh functional [53] for studying the adsorption of CO and O 2 molecules onto pure and Hdoped gold clusters.…”

Section: Computational Detailsmentioning

confidence: 99%

Gold–Hydrogen Analogy in Small–Sized Hydrogen–Doped Gold Clusters Revisited

et al. 2022

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The analogy between gold and hydrogen is a subject of long‐standing debate. In the present work, we examine the validity of the gold‐hydrogen analogy in a series of small‐sized H‐doped gold clusters, Aun−1H with n varying between 2 and 10 and also investigate its dependence on the cluster size. Keeping in mind the importance of the role of structures, we make use of the genetic algorithm coupled with a density functional theory based method to exhaustively search and identify the energetically low‐lying structures of each of the H‐doped gold clusters. These lower energy structures of H‐doped and pristine gold clusters are then employed to carry out the calculations of their electronic properties, stability analysis as well as their reactivity towards the adsorption and activation of CO and O2 molecules. Our study shows that in line with the gold‐hydrogen analogy, both electronic properties and the adsorption/activation characteristics of H‐doped gold clusters remain very similar to those of pristine gold clusters.

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“…A lot of studies on alkaline Earth metal magnesium clusters have been reported, in addition to usual studies of metal nanoclusters like gold, silver, and copper ( Köhn et al, 2001 ; Xia et al, 2016 ; Zhang et al, 2020 ; Zhao et al, 2021 ). This is partly because magnesium-based nanomaterials have an exceptional hydrogen storage capacity compared to ordinary materials ( Shao et al, 2012 ), and therefore, various kinds of Mg-based nanocluster materials, such as CoMg n ( Trivedi and Bandyopadhyay, 2015 ), RhMg n ( Trivedi and Bandyopadhyay, 2016 ), ScMg nanocluster ( Chen et al, 2020 ; Lyon, 2021 ), are worthy of systematic study. Most of these studies were carried out theoretically and gave interesting results by predicting the hydrogen storage properties of nanocluster materials based on Mg. For example, it is shown that MgScH 13 and MgScH 15 nanoclusters have, theoretically, ultra-high hydrogen storage capacities of 15.9 wt% ( Lyon, 2021 ) and 17.8 wt% ( Chen et al, 2020 ), respectively.…”

Section: Introductionmentioning

confidence: 99%

“…This is partly because magnesium-based nanomaterials have an exceptional hydrogen storage capacity compared to ordinary materials ( Shao et al, 2012 ), and therefore, various kinds of Mg-based nanocluster materials, such as CoMg n ( Trivedi and Bandyopadhyay, 2015 ), RhMg n ( Trivedi and Bandyopadhyay, 2016 ), ScMg nanocluster ( Chen et al, 2020 ; Lyon, 2021 ), are worthy of systematic study. Most of these studies were carried out theoretically and gave interesting results by predicting the hydrogen storage properties of nanocluster materials based on Mg. For example, it is shown that MgScH 13 and MgScH 15 nanoclusters have, theoretically, ultra-high hydrogen storage capacities of 15.9 wt% ( Lyon, 2021 ) and 17.8 wt% ( Chen et al, 2020 ), respectively. On the other hand, the optical properties of Mg and Mg-based nanoclusters are also very attractive ( Belyaev et al, 2016 ; Shinde, 2016 ; Shinde and Shukla, 2017 ).…”

Section: Introductionmentioning

confidence: 99%

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

et al. 2022

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Using CALYPSO crystal search software, the structural growth mechanism, relative stability, charge transfer, chemical bonding and optical properties of AuMgn (n = 2–12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMgn nanoclusters contrasted with other doped Mg-based clusters, in particular, the planar design of AuMg3 and the highly symmetrical cage-like of AuMg9. The relative stability study shows that AuMg10 has the robust local stability, followed by AuMg9. In all nanoclusters, the charge is transferred from the Mg atoms to the Au atoms. Chemical bonding properties were confirmed by ELF analysis that Mg-Mg formed covalent bonds in nanoclusters larger than AuMg3. Static polarizability and hyperpolarizability calculations strongly suggest that AuMg9 nanocluster possesses interesting nonlinear optical properties. Boltzmann distribution weighted average IR and Raman spectroscopy studies at room temperature verify that these nanoclusters are identifiable by spectroscopic experiments. Finally, the average bond distance and average nearest neighbor distance were fully investigated.

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MgScH15: A highly stable cluster for hydrogen storage

Cited by 44 publications

References 53 publications

Structures and Electronic and Hydrogen Storage Properties of Magnesium Scandium Hydrides

Structures and Electronic and Hydrogen Storage Properties of Magnesium Scandium Hydrides

Gold–Hydrogen Analogy in Small–Sized Hydrogen–Doped Gold Clusters Revisited

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

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