First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH<sub>2</sub>

Sun, Gaili; Li, Yuanyuan; Zhao, Xinxin; Wu, Jianbao; Wang, Lili; Mi, Yiming

doi:10.1039/c5ra23996f

Cited by 23 publications

(11 citation statements)

References 46 publications

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“…explains the importance of co-doping (Ni and Y) in MgH 2 . The Mg-H bond strength decreases mainly due to strong hybridization between dopant (Ni and Y) and the nearest H atoms 16 . Li et al .…”

Section: Introductionmentioning

confidence: 99%

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Kumar

Rajkamal

Thapa

2017

Sci Rep

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First-principles based calculations are performed to investigate the dehydrogenation kinetics considering doping at various layers of MgH2 (110) surface. Doping at first and second layer of MgH2 (110) has a significant role in lowering the H2 desorption (from surface) barrier energy, whereas the doping at third layer has no impact on the barrier energy. Molecular dynamics calculations are also performed to check the bonding strength, clusterization, and system stability. We study in details about the influence of doping on dehydrogenation, considering the screening factors such as formation enthalpy, bulk modulus, and gravimetric density. Screening based approach assist in finding Al and Sc as the best possible dopant in lowering of desorption temperature, while preserving similar gravimetric density and Bulk modulus as of pure MgH2 system. The electron localization function plot and population analysis illustrate that the bond between Dopant-Hydrogen is mainly covalent, which weaken the Mg-Hydrogen bonds. Overall we observed that Al as dopant is suitable and surface doping can help in lowering the desorption temperature. So layer dependent doping studies can help to find the best possible reversible hydride based hydrogen storage materials.

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Section: Introductionmentioning

confidence: 99%

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Kumar

Rajkamal

Thapa

2017

Sci Rep

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“…As described above, the comprehensive hydrogen storage performance of MgH 2 can be improved effectively under the synergetic catalytic action of the multiple catalysts working together. In addition, theoretical calculations have also proved that the combined action of catalysts is more effective than that of a single catalyst (Zhou et al, 2014;Sun et al, 2016).…”

Section: Introductionmentioning

confidence: 99%

Enhanced Hydrogen Storage Properties of MgH2 Using a Ni and TiO2 Co-Doped Reduced Graphene Oxide Nanocomposite as a Catalyst

et al. 2020

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To improve the hydrogen storage properties of Mg/MgH 2 , a Ni and TiO 2 co-doped reduced graphene oxide [(Ni-TiO 2)@rGO] nanocomposite is synthesized by a facile impregnation method and introduced into Mg via ball milling. The results demonstrated that the dispersive distribution of Ni and TiO 2 with a particle size of 20-200 nm in the reduced graphene oxide matrix led to superior catalytic effects on the hydrogen storage properties of Mg-(Ni-TiO 2)@rGO. The initial hydrogenation/dehydrogenation temperature for Mg-(Ni-TiO 2)@rGO decreased to 323/479 K, 75/84 K lower than that of the additive-free sample. The hydrogen desorption capacity of the Mg-(Ni-TiO 2)@rGO composite released 1.47 wt.% within 120 min at 498 K. When the temperature was increased to 523 K, the hydrogen desorption capacity increased to 4.30 wt.% within 30 min. A hydrogenation/dehydrogenation apparent activation energy of 47.0/99.3 kJ•mol −1 was obtained for the Mg-(Ni-TiO 2)@rGO composite. The improvement in hydrogenation and dehydrogenation for the Mg-(Ni-TiO 2)@rGO composite was due to the reduction of the apparent activation energy by the catalytic action of (Ni-TiO 2)@rGO.

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“…Thus, the recombination of electrons and holes is inhibited and the photocatalytic activity is greatly improved. 25 It has been reported that boron (B) and platinum (Pt) can enhance the photocatalytic performance of TiO 2 NTs to some extent. 26,27 In the present study, B/TiO 2 /Ti NTs were fabricated by an anodic oxidation method using hydrouoric acid as electrolyte and boric acid as a B source.…”

Section: Introductionmentioning

confidence: 99%

Deposition of platinum on boron-doped TiO₂/Ti nanotube arrays as an efficient and stable photocatalyst for hydrogen generation from water splitting

et al. 2019

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An efficient photocatalyst of boron-doped titanium dioxide/titanium nanotube array-supported platinum particles (Pt-B/TiO 2 /Ti NTs) was fabricated for photocatalytic water splitting for hydrogen production through a two-step route. First, B/TiO 2 /Ti NTs were prepared by anodic oxidation using hydrofluoric acid as electrolyte and boric acid as a B source. Then, Pt particles were deposited on the surface of B/TiO 2 /Ti NTs by photo-assisted impregnation reduction. The structure and properties of Pt-B/TiO 2 /Ti NTs were characterized by various physical measurements which showed the successful fabrication of Pt-B/TiO 2 /Ti NTs. The Pt-B/ TiO 2 /Ti NTs, with a B-doping content of 15 mmol L À1 , showed the highest photocatalytic activity and exhibited a photocatalytic hydrogen-production rate of 384.9 mmol g À1 h À1 , which was 9.2-fold higher than that of unmodified TiO 2 /Ti NTs (41.7 mmol g À1 h À1 ). This excellent photocatalytic performance was ascribed mainly to the synergistic effect of Pt and B, which could enhance the photocatalytic activity of TiO 2 /Ti NTs.

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First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH₂

Abstract: The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

Cited by 23 publications

References 46 publications

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Enhanced Hydrogen Storage Properties of MgH2 Using a Ni and TiO2 Co-Doped Reduced Graphene Oxide Nanocomposite as a Catalyst

Deposition of platinum on boron-doped TiO₂/Ti nanotube arrays as an efficient and stable photocatalyst for hydrogen generation from water splitting

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First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

Abstract: The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

Cited by 23 publications

References 46 publications

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Enhanced Hydrogen Storage Properties of MgH2 Using a Ni and TiO2 Co-Doped Reduced Graphene Oxide Nanocomposite as a Catalyst

Deposition of platinum on boron-doped TiO2/Ti nanotube arrays as an efficient and stable photocatalyst for hydrogen generation from water splitting

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First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH₂

Deposition of platinum on boron-doped TiO₂/Ti nanotube arrays as an efficient and stable photocatalyst for hydrogen generation from water splitting