Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage

Li, Pingping; Zhang, Hong; Cheng, Xinlu; Tang, Yongjian

doi:10.1016/j.ijhydene.2017.04.256

Cited by 20 publications

(6 citation statements)

References 25 publications

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“…The NBO charge analysis (see Table S5 ) along with the calculated WBIs for both Ti-H bond lengths (0.89) confirms the covalent binding between Ti and H atoms and consequently the H 2 chemisorption. Interestingly, we find that the adsorption energy of one hydrogen molecule on these complexes is higher than the adsorption of six H 2 molecules on Ti 6 @C 24 N 24 (E ads = −0.48 eV) [ 39 ] [ 39 ], Fe-B 38 (E ads = −0.42 eV), Co-B 38 (E ads = −0.72 eV), Ni-B 38 (E ads = −0.89 eV) [ 58 ], and 2D carbon allotrope

graphene (E ads = −0.34 eV) [ 59 ].…”

Section: Catalytic Behavior Of Bi-metal Complexes Toward Adsorption Of Gas Speciesmentioning

confidence: 99%

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption

Nematollahi

Neyts

2021

Nanomaterials

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Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0–6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H2, and N2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts.

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graphene (E ads = −0.34 eV) [ 59 ].…”

Section: Catalytic Behavior Of Bi-metal Complexes Toward Adsorption Of Gas Speciesmentioning

confidence: 99%

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption

Nematollahi

Neyts

2021

Nanomaterials

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“…Liu et al conducted as tudy based on first-principles DFT calculations. [75] Iron, cobalt,and nickel atoms show strong binding to the hexagonal holes of the B 38 fullerenes withoutc lustering. Liu et al reported at heoretical study on B 40 fullerene systems to show that alkali-metal adsorbed (AM) B 40 fullerene could serve as ap otentialh ydrogen-storage material.…”

Section: Hydrogen-storage Applications Of Borophene and Boron Fullerenementioning

confidence: 99%

“…Liu et al. conducted a study based on first‐principles DFT calculations . Iron, cobalt, and nickel atoms show strong binding to the hexagonal holes of the B 38 fullerenes without clustering.…”

Section: Hydrogen‐storage Applications Of Borophene and Boron Fullerenementioning

confidence: 99%

Borophene and Boron Fullerene Materials in Hydrogen Storage: Opportunities and Challenges

et al. 2020

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Two‐dimensional materials have led to a leap forward in materials science research, especially in the fields of energy conversion and storage. Borophene and its spherical counterpart boron fullerene represent emerging materials that have attracted much attention in the whole area of advanced energy materials and technologies. Owing to their prominent features, such as electronic environment and geometry, borophene and boron fullerene have been used in versatile applications, such as supercapacitors, superconductors, anode materials for photochemical water splitting, and biosensors. Herein, one of the most promising applications/areas of hydrogen storage is discussed. Boron fullerenes have been considered and discussed for hydrogen‐storage applications, and recently borophene was also included in the list of materials with promising hydrogen‐storage properties. Studies focus mainly on doped borophene systems over pristine borophene due to enhanced features available upon decoration with metal atoms. This Review introduces very recent progress and novel paradigms with respect to both borophene derivatives and boron fullerene based systems reported for hydrogen storage, with a focus on the synthesis, physiochemical properties, hydrogen‐storage mechanism, and practical applications.

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“…After B 40 , a large number of small borofullerenes in neutral or ionic forms have been experimentally detected (B 28 − , B 29 − , and B 39 − ) or theoretically predicted (B 28 , B 29 + , B 34 , B 35 + , B 38 , B 39 + , B 41 + , B 42 0/+/2+ , B 44 , and B 46 ), among which the B 28 and B 38 cages are two typical examples. The various structures of their endohedral/exohedral derivatives are also intensively predicted by theoretical calculations . All these achievements have not only added new members to the non‐carbon fullerene family, but also greatly enriched the boron cluster chemistry.…”

Section: Introductionmentioning

confidence: 96%

Aggregation behavior and non‐covalent functionalization of borofullerenes B₂₈, B₃₈, and B₄₀: A density functional theory investigation

Yang

Lü

Hao

et al. 2019

Int J of Quantum Chemistry

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Fullerene‐like boron clusters (borofullerenes) are rising stars in the field of cluster chemistry. In this work, density functional theory calculations revealed that the recently reported small borofullerenes Bn (n = 28, 38, and 40) are all highly reactive and tend to form dimers and even trimers spontaneously. In addition, the non‐covalent modification of these borofullerenes by various cycloparaphenylene nanorings can form stable host‐guest systems with substantial intermolecular charge transfer at both ground and excited states. Our results demonstrate that the borofullerenes are versatile platform for exohedral functionalization, and are very promising candidates for the design of novel nanomaterials with desirable properties.

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Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage

Cited by 20 publications

References 25 publications

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption

Borophene and Boron Fullerene Materials in Hydrogen Storage: Opportunities and Challenges

Aggregation behavior and non‐covalent functionalization of borofullerenes B₂₈, B₃₈, and B₄₀: A density functional theory investigation

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Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage

Cited by 20 publications

References 25 publications

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption

Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption

Borophene and Boron Fullerene Materials in Hydrogen Storage: Opportunities and Challenges

Aggregation behavior and non‐covalent functionalization of borofullerenes B28, B38, and B40: A density functional theory investigation

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Product

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Aggregation behavior and non‐covalent functionalization of borofullerenes B₂₈, B₃₈, and B₄₀: A density functional theory investigation