High-pressure phases induce H-vacancy diffusion kinetics in TM-doped MgH2: Ab initio study for hydrogen storage improvement

Pluengphon, Prayoonsak; Bovornratanaraks, Thiti; Tsuppayakorn‐aek, Prutthipong; Pinsook, Udomsilp; Inceesungvorn, Burapat

doi:10.1016/j.ijhydene.2019.06.066

Cited by 34 publications

(11 citation statements)

References 27 publications

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“…Using eq , the C wt % of NaLiH 6 is 7.8 wt %, while the GHD values in normal hydrides LiH, NaH, and MgH 2 are 12.6, 4.2, and 7.6 wt %, respectively. However, MgH 2 is mainly suggested as a hydrogen storage material because of other environmental factors. , The minimum rate of GHD for practical applications was introduced by US Energy Department as 4.5 wt % …”

Section: Results and Discussionmentioning

confidence: 99%

“…In our calculation, we considerate the super cell with hydrogen vacancies. In addition, this method has been widely reported in previous publications. − We therefore analyzed the formation enthalpy of hydrogen vacancies (H – and H 2 ), , which can release from the NaLiH 6 - Pmmn system. The conventional cell of 2NaLiH 6 - Pmmn was generated on the 4 × 3 × 2 supercell with Na 48 Li 48 H 288 for the H-vacancy analysis.…”

Section: Results and Discussionmentioning

confidence: 99%

“…However, MgH 2 is mainly suggested as a hydrogen storage material because of other environmental factors. 20,33 The minimum rate of GHD for practical applications was introduced by US Energy Department as 4.5 wt %. 44 In addition to understanding the internal mechanism of the novel hydrogen storage material, the super cell was generated as a bulk material with vacancy defects.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…We also found that Na 2 Li 2 H 12 is stable in the Pmmn space group at pressure above 25 GPa. Phonon properties, mechanical stabilities, H-vacancy enthalpy occurrences, and activation energy curves are intensively investigated using density functional theory (DFT)-based calculations. − Our calculated results showed that the high-pressure condition induces the improvements for the mechanisms of hydrogen desorption and the H-vacancy diffusion kinetics.…”

Section: Introductionmentioning

confidence: 99%

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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

et al. 2021

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We have studied Na-Li-H compositions by mixing cations of Na and Li under high pressure using ab initio random structure searching and cluster expansion techniques. We have found that high pressure induces the structural stability of Na 3 LiH 12 , Na 2 Li 2 H 12 , and NaLi 3 H 12 compounds. Our phonon calculations confirm the dynamical stability of these compounds, whereas our elastic constant calculations confirm their mechanical stability. Convex hull at 25 GPa indicates the minimum of relative enthalpy in Na 2 Li 2 H 12 , which is the new discovery at lower pressure than other alkali-polyhydride substances. The thermodynamic stability with respect to temperature is analyzed using quasi-harmonic oscillation approximation. Furthermore, NaLiH 6 exhibits a high gravimetric hydrogen capacity, which makes this material a potential hydrogen storage candidate. We have also reported the formation enthalpy of hydrogen vacancies as well as the hydrogen diffusion in this lightweight ternary polyhydride system for its practical use in energy storage application.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

et al. 2021

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“…To overcome above challenges, alloying (Bououdina and Guo, 2002 ; Liao et al, 2004 ; Kumar et al, 2013 ; Xu et al, 2018 ; Ali et al, 2019 ), nanostructuring (Chen et al, 2012 , 2018 ; Yu et al, 2014 ; Sterl et al, 2018 ), nanoconfinement (Nielsen et al, 2009 ; Gosalawit-Utke et al, 2011 ; Jeon et al, 2011 ; Konarova et al, 2013 ; He et al, 2015 ), and doping with catalysts (Su et al, 2016 ; Sun et al, 2016 ; Zhang et al, 2018 ; Pluengphon et al, 2019 ; Wang et al, 2019 ) have been adopted to enhance the hydrogen storage properties of MgH 2 . According to recent studies, the transition metals (Ti, Fe, Co, Ni, Mn, Nb, V, Zr, etc.)…”

Section: Introductionmentioning

confidence: 99%

Enhancing Hydrogen Storage Properties of MgH2 by Transition Metals and Carbon Materials: A Brief Review

Sun

Nyahuma

et al. 2020

Front. Chem.

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Magnesium hydride (MgH 2 ) has attracted intense attention worldwide as solid state hydrogen storage materials due to its advantages of high hydrogen capacity, good reversibility, and low cost. However, high thermodynamic stability and slow kinetics of MgH 2 has limited its practical application. We reviewed the recent development in improving the sorption kinetics of MgH 2 and discovered that transition metals and their alloys have been extensively researched to enhance the de/hydrogenation performance of MgH 2 . In addition, to maintain the cycling property during the de/hydrogenation process, carbon materials (graphene, carbon nanotubes, and other materials) have been proved to possess excellent effect. In this work, we introduce various categories of transition metals and their alloys to MgH 2 , focusing on their catalytic effect on improving the hydrogen de/absorption performance of MgH 2 . Besides, carbon materials together with transition metals and their alloys are also summarized in this study, which show better hydrogen storage performance. Finally, the existing problems and challenges of MgH 2 as practical hydrogen storage materials are analyzed and possible solutions are also proposed.

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Electronic Delocalization Engineering of β‐AsP Enabled High‐Efficient Multisource Logic Nanodevices

Liu,

Wang,

et al. 2024

Adv Funct Materials

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Delocalized electron and phonon structures are directives for rationally tuning the intrinsic physicochemical properties of 2D materials by redistributing electronic density. However, it is still challenging to accurately manipulate the delocalized electron and systematically study the relationships between physiochemical properties and practical nanodevices. Herein, the effects of delocalized electrons engineering on blue‐arsenic‐phosphorus (β‐AsP)‐based practical devices are systematically investigated via implementing vacancies or heteroatom doping. A tendency of carrier conductivity property from “half‐metal” to “metal” is initially found when tuning the electronic structure of β‐AsP with adjustable vacancy concentrations below 2 at% or above 3 at%, which can be ascribed to the introduction of delocalized electrons that cause asymmetric contributions to the electronic states near the implementation site. In optical logic device simulations, broadband response, triangular wave circuit system signal, and reverse polarization anisotropy are achieved by adjusting the vacancy concentration, while extinction ratios are as high as 1561. The electric and thermic‐logic devices realize the highest available reported giant magnetoresistance (MR) up to 1013% and 1039% at vacancy concentrations of 1.67% and 0.89%, respectively, which is significantly superior to the reports. The results shed light on the electronic delocalization strategy of regulating internal structures to achieve highly efficient nanodevices.

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High-pressure phases induce H-vacancy diffusion kinetics in TM-doped MgH2: Ab initio study for hydrogen storage improvement

Cited by 34 publications

References 27 publications

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Enhancing Hydrogen Storage Properties of MgH2 by Transition Metals and Carbon Materials: A Brief Review

Electronic Delocalization Engineering of β‐AsP Enabled High‐Efficient Multisource Logic Nanodevices

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