The structural, energetic and dehydrogenation properties of pure and Ti-doped Mg(0001)/MgH<sub>2</sub>(110) interfaces

Han, Bo; Jia, Yuxiao; Wang, Jianchuan; Xiao, Xuezhang; Chen, Lixin; Sun, Lixian; Du, Yong

doi:10.1039/d3ta06177a

Cited by 8 publications

(1 citation statement)

References 76 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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. Of equal importance in this context might be the structure and properties of Mg-MgH 2 interfaces, which can be studied with DFT using methodology similar to that in the present work [27], as these interfaces might act as relevant diffusion pathways during dehydrogenation [28].…”

Section: Discussionmentioning

confidence: 99%

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

Yao,

Nasiri,

Yang

et al. 2024

Metals

View full text Add to dashboard Cite

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.

show abstract

Section: Discussionmentioning

confidence: 99%

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

Yao,

Nasiri,

Yang

et al. 2024

Metals

View full text Add to dashboard Cite

show abstract

Inducing One‐Step Dehydrogenation of Magnesium Borohydride via Confinement in Robust Dodecahedral Nitrogen‐Doped Porous Carbon Scaffold

Jia,

Han,

Wang

et al. 2024

Advanced Materials

View full text Add to dashboard Cite

A dodecahedral activated N‐doped porous carbon scaffold is synthesized and used for the nanoconfinement of Mg(BH4)2. The optimized mesoporous scaffold possesses an accumulated pore width of 2.65 nm, high specific surface area (3955.9 m2 g−1), and large pore volume (2.15 cm3 g−1), providing ample space for the confinement of Mg(BH4)2 particles and numerous surface active sites for interactions with the same. The confined Mg(BH4)2 system features a dehydrogenation onset temperature of 81.5 °C, an extremely high capacity of 10.2 wt% H2, and an almost single‐step dehydrogenation profile. Moreover, the system exhibits superior capacity retention of 82.7% after 20 cycles at a moderate temperature of 250 °C. Precise activation control enables a transformation from microporous carbon materials to mesoporous ones, and hence the efficient nanoconfinement of Mg(BH4)2 and realization of one‐step dehydrogenation. The evolution of borohydride intermediates is systematically revealed throughout the cycling process. Density functional theory calculations demonstrate defective N heteroatoms within the scaffold are vital in reducing the strength of B─H bonds, and the N‐doped carbon can facilitate decomposition of the irreversible MgB12H12 intermediate. This study opens up new avenues for designing robust carbon scaffolds doped with heteroatoms and analyzing intermediate evolution in nanoconfined Mg‐based borohydride systems.

show abstract

Synergetic action of 0D/2D/3D N-doped carbon nanocages and NbB2 nanocatalyst on reversible hydrogen storage performance of lithium borohydride

Jia,

Zhou,

Xiao

et al. 2024

Chemical Engineering Journal

View full text Add to dashboard Cite

The structural, energetic and dehydrogenation properties of pure and Ti-doped Mg(0001)/MgH₂(110) interfaces

Abstract: Hydrogen desorption from pure and Ti-doped Mg(0001)/MgH2(110) interfaces mainly takes place by hydrogen diffusion within the interface rather than across the interface into the Mg matrix, and Ti doping can enhance the hydrogen desorption process.

Cited by 8 publications

References 76 publications

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

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

Inducing One‐Step Dehydrogenation of Magnesium Borohydride via Confinement in Robust Dodecahedral Nitrogen‐Doped Porous Carbon Scaffold

Synergetic action of 0D/2D/3D N-doped carbon nanocages and NbB2 nanocatalyst on reversible hydrogen storage performance of lithium borohydride

Contact Info

Product

Resources

About

The structural, energetic and dehydrogenation properties of pure and Ti-doped Mg(0001)/MgH2(110) interfaces

Abstract: Hydrogen desorption from pure and Ti-doped Mg(0001)/MgH2(110) interfaces mainly takes place by hydrogen diffusion within the interface rather than across the interface into the Mg matrix, and Ti doping can enhance the hydrogen desorption process.

Cited by 8 publications

References 76 publications

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

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

Inducing One‐Step Dehydrogenation of Magnesium Borohydride via Confinement in Robust Dodecahedral Nitrogen‐Doped Porous Carbon Scaffold

Synergetic action of 0D/2D/3D N-doped carbon nanocages and NbB2 nanocatalyst on reversible hydrogen storage performance of lithium borohydride

Contact Info

Product

Resources

About

The structural, energetic and dehydrogenation properties of pure and Ti-doped Mg(0001)/MgH₂(110) interfaces