Effects of single– and co– substitution of Ti and Fe on vacancy formation and dehydrogenation from MgH2 (110) surface: Ab initio study

Ri, Su-Il; Um, Kwang-Jin; Wi, Ju-Hyok; Kim, Jong-Chol; Kim, Nam-Hyok

doi:10.1016/j.ijhydene.2019.06.213

Cited by 15 publications

(5 citation statements)

References 38 publications

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“…As it was shown by Giusepponi and Celino [123] due to Fe atom has a higher coordination than Mg iron doping leads to a local destabilization of the MgH 2 lattice that increases probability of hydrogen diffusion towards surface. According to Ri et al [124] co-substitution by Ti and Fe (adjacent each other at a short distance were found the most energetically favorable) on the MgH 2 (110) surface results in a large distortion of the lattice and decreases ionicity of H atoms. Compared to single substituted cases such a co-substituted surface is more favorable for hydrogen vacancy formation and leads to further improvement of hydrogen desorption.…”

Section: Hydrogen Desorption From (001) Mgh 2 Surfacesmentioning

confidence: 94%

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Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Shelyapina

2022

Hydrogen

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Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy. Metals provide an access for safe, controlled and reversible hydrogen storage and release. Magnesium, due to its outstanding hydrogen storage capacity, high natural abundance, low cost and non-toxicity is one of the most attractive materials for hydrogen storage. The economic efficiency of Mg as a hydrogen accumulator is limited by its sluggish hydrogen sorption kinetics and high stability of its hydride MgH2. Many attempts have been made to overcome these shortcomings. On a microscopic level, hydrogen absorption by metal is a complex multistep process that is impossible to survey experimentally. Theoretical studies help to elucidate this process and focus experimental efforts on the design of new effective Mg-based materials for hydrogen storage. This review reports on the results obtained within a density functional theory approach to studying hydrogen interactions with magnesium surfaces, diffusion on Mg surfaces, into and in bulk Mg, as well as hydrogen induced phase transformations in MgHx and hydrogen desorption from MgH2 surfaces.

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Section: Hydrogen Desorption From (001) Mgh 2 Surfacesmentioning

confidence: 94%

“…As it was discussed earlier doping with TM atoms improves hydrogen desorption kinetics of MgH 2 . Impact of different catalysts on hydrogen desorption barrier in MgH 2 have been theoretically studied is several works [11,[122][123][124][125][126]. Reich et al [122] studied the role of Ti dopant.…”

Section: Hydrogen Desorption From (001) Mgh 2 Surfacesmentioning

confidence: 99%

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Shelyapina

2022

Hydrogen

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“…showed that co‐doping with Ni and Y can effectively improve the dehydrogenation properties of destabilized MgH 2 . Moreover, Um et al [6b,14] . also demonstrated that co‐doping with Ti and Fe can reduce the stability of MgH 2 more effectively than that of Fe or Ti by Ab initio study.…”

Section: Introductionmentioning

confidence: 98%

Exploring the Hydrogen Storage Performance of MgH₂ Catalyzed by Two Transition Metals Ni and Co by In‐situ Calorimetry and Density Functional Theory Calculations

Yu,

Fu,

Jian

et al. 2023

ChemistrySelect

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Addressing the drawbacks of magnesium‐based hydrogen storage materials with high thermal stability and slow kinetics of hydrogen absorption and discharge remains a current research challenge. In this paper, MgH2 catalyzed by Ni and Co has been prepared by ball milling. The hydrogen storage performance of the 90MgH2+5Ni+5Co composite has been investigated using common techniques, such as differential scanning calorimetry (DSC) and pressure‐composition‐isothermal (PCI) method. Furthermore, the main focus of the study was to investigate the changes in dehydrogenation enthalpy of MgH2 upon addition of Ni and Co, and the bonding mode during the dehydrogenation process of MgH2 and the dissociation energy barrier of hydrogen molecules on the surface of Mg were calculated using density functional theory. The results showed that the dehydrogenation activation energy of 90MgH2+5Ni+5Co decreased by 55.9 kJ/mol compared with that of MgH2. The dehydrogenation enthalpies of as‐milled MgH2 and 90MgH2+5Ni+5Co were 64.8 kJ/mol H2 and 63.4 kJ/mol H2, respectively. Thus the co‐doping of Ni and Co contributed significantly to decrease the thermodynamic stability and improve the hydrogen sorption kinetic properties of MgH2.

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“…On the other hand, to understand the microscopic catalytic mechanism for improving dehydrogenation performance, some theoretical studies using rst-principles calculations have also been performed. [27][28][29][30][31][32][33][34][35][36][37][38] For instance, Song et al 27 investigated the effect of alloy elements (Al, Fe, Ti, Ni, Cu and Nb) on the thermodynamic stability of MgH 2 . They found that except for Ni and Cu, the other alloy elements can weaken the interaction between Mg and H atoms, resulting in the destabilization of MgH 2 .…”

Section: Introductionmentioning

confidence: 99%

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

Han,

Jia,

Wang

et al. 2023

J. Mater. Chem. A

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Effects of single– and co– substitution of Ti and Fe on vacancy formation and dehydrogenation from MgH2 (110) surface: Ab initio study

Cited by 15 publications

References 38 publications

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Exploring the Hydrogen Storage Performance of MgH₂ Catalyzed by Two Transition Metals Ni and Co by In‐situ Calorimetry and Density Functional Theory Calculations

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

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Effects of single– and co– substitution of Ti and Fe on vacancy formation and dehydrogenation from MgH2 (110) surface: Ab initio study

Cited by 15 publications

References 38 publications

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review

Exploring the Hydrogen Storage Performance of MgH2 Catalyzed by Two Transition Metals Ni and Co by In‐situ Calorimetry and Density Functional Theory Calculations

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

Contact Info

Product

Resources

About

Exploring the Hydrogen Storage Performance of MgH₂ Catalyzed by Two Transition Metals Ni and Co by In‐situ Calorimetry and Density Functional Theory Calculations

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