Enhancing dehydrogenation performance of MgH2/graphene heterojunctions via noble metal intercalation

Deng, Ying; Yang, Mingjun; Zaiser, Michael; Yu, Shuhui

doi:10.1016/j.ijhydene.2023.01.165

Cited by 8 publications

(1 citation statement)

References 66 publications

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“…However, the high affinity of Mg to hydrogen makes hydrogen recovery (dehydrogenation) challenging. Covalent nanoparticles including graphene [25,26] and SiC have been proposed as catalysts to enhance the dehydrogenation performance of MgH 2 . This provides an important scope for further ab initio studies of Mg-SiC interfaces in the presence of hydrogen in order to clarify possible dehydrogenation pathways and enable the use of Mg as an energy storage material, possibly in a setting where SiC nanoparticles might fulfill a dual role as catalysts and structural stabilizers.…”

Section: Discussionmentioning

confidence: 99%

Mechanical Properties of Interfaces between Mg and SiC: An Ab Initio Study

Yao,

Nasiri,

Yang

et al. 2024

Metals

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Covalently bonded particles may exhibit extremely high strength, but their performance in the reinforcement of metal alloys crucially depends on the properties of their interfaces with the embedding matrix. Here, density functional theory is used for investigating a range of interface configurations between magnesium and silicon carbide in view of their mechanical properties. Interfaces are analyzed not only in terms of interface energy/work of separation but also in terms of the interfacial shear stresses required to induce interface-parallel displacements. These properties are studied for bilayer systems with different orientations of the Mg and SiC layers and for different terminations of the SiC layer (Si or C atoms located at the interface). The results are discussed in terms of their implication for mechanical behavior of SiC reinforced Mg alloys.

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Section: Discussionmentioning

confidence: 99%

Mechanical Properties of Interfaces between Mg and SiC: An Ab Initio Study

Yao,

Nasiri,

Yang

et al. 2024

Metals

Self Cite

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H-Mg Bond Weakening Mechanism of Graphene-Based Single-Atom Catalysts on MgH2(110) Surface

Dong,

Liu,

Liu

et al. 2024

Springer Proceedings in Physics

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Solid-state hydrogen storage is gradually becoming an effective way for the large-scale storage and transportation of hydrogen energy. Magnesium hydride (MgH2) has become a promising candidate among solid-state hydrogen storage materials due to its high hydrogen storage density, low cost and good safety. However, ambiguous H-Mg bond weakening mechanism of various catalysts on MgH2 hinders the development of novel catalysts for MgH2 dehydrogenation. To overcome this problem, we applied the model catalyst, single-atom catalyst with accurately characterizable coordination structure, to understand the interaction between catalyst and MgH2 surface through spin-polarized density-functional theory calculation. We constructed heterogeneous interface structures between single-atom catalysts and MgH2 surface including nine kinds of transition metal atoms. The interaction between single-atom catalysts and MgH2 surface has been well explored through bond length, electron localization function, charge density difference and crystal orbital Hamiltonian population, providing the intrinsic information of H-Mg bond weakening mechanism over single-atom catalysts. This work can establish the foundational guide for the design of novel dehydrogenation catalysts.

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