Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study

Das, Shreeja; Nayak, Saroj K.; Sahu, Κ. K.

doi:10.1039/d0ra01835j

Cited by 7 publications

(3 citation statements)

References 66 publications

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“…It is reported that h-BN doped with cerium metal can significantly increase hydrogen adsorption energy than pristine h-BN. [90] Jia-Xin king et al [91] used DFT to calculate hydrogen storage capacity on the pure h-BN. However, hydrogen adsorption energy on the pure h-BN was found by considering more favorable adsorption site (Refer Table 3).…”

Section: Hexagonal Boron Nitride As the Hydrogen Storagementioning

confidence: 99%

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Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Fatima

Soomro

Rafique

et al. 2022

J Chinese Chemical Soc

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Currently, hydrogen (H) is considered as a promising source of energy for future demands. Although, significant work is dedicated to the H production, but its storage is still a substantial challenge. Through this review report, it can be postulated that chemical storage is a suitable technique as compared to physical storage, since in physical storage, it requires higher temperature and pressure for hydrogen storage, whereas smaller amount of temperature and pressure is needed during the chemical process. Furthermore, a detailed review was carried out for hydrogen storage on graphene systems, apart from graphene few novel 2D systems were also studied regarding their application in hydrogen storage. Through detailed survey, it was observed that boron as a surface activating agent for various 2D sheets provides significant H wt% as compared to other impurity atoms used for various 2D sheets. Hence, it can be postulated that boron-doped systems can be good hydrogen storage agents. Further, transition metal dichalcogenides (TMDCs) sheets are rarely used as host sheets for H storage, whereas TM impurities are considered for 2D sheets activation. In addition to above, the advantages and disadvantages of the different 2D systems for hydrogen storage are discussed and compared in a detailed manner.

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Section: Hexagonal Boron Nitride As the Hydrogen Storagementioning

confidence: 99%

“…It is reported that h‐BN doped with cerium metal can significantly increase hydrogen adsorption energy than pristine h‐BN. [ 90 ]…”

Section: Hexagonal Boron Nitride As the Hydrogen Storagementioning

confidence: 99%

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Fatima

Soomro

Rafique

et al. 2022

J Chinese Chemical Soc

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“…Structurally analogous to graphene is hexagonal boron nitride (h-BN), a van der Waals 2D material with outstanding properties such as chemical inertness, a high thermal stability, low density, excellent mechanical strength, and a wide tunable band gap of ∼5.9 eV. , Previous studies have suggested plausible expansion of the applications of h-BN by tuning its geometrical structure and spin state through adsorption or doping with other TM atoms. − Moreover, unlike graphene, the structure of h-BN is composed of heteroatomic elements nitrogen (N) and boron (B), each with different electron distribution, suggesting stronger interaction with transition metals due to its polar nature. − TM adsorption site occupancy on h-BN monolayer has triggered further research interest since theoretical work has revealed that hybridization between N and B with individual TM can induce different electronic characteristics . Although numerous studies have been published on TM/graphene interactions, limited information is available on TM/h-BN interactions.…”

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confidence: 99%

Visualization of Transition Metal Decoration on h-BN Surface

et al. 2021

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Functional h-BN (hexagonal boron nitride) has been prepared via the incorporation of transition metal (TM) impurities like nanoparticles and single atoms. Herein, scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) was employed to study Ta-, Co-, Ni-, and Ir-decorated h-BN monolayers to provide an overview of their preferential site occupancies and morphological evolutions on h-BN. Ta, Ni, Ir, and Co single atoms are all positioned on the nitrogen of h-BN; however DFT predicts the occupancy site can vary with their spin state. In terms of microstructural evolution, Co, Ni, and Ir atoms form 3D nanoclusters while Ta atoms are well dispersed and thus the single Ta atom can be decorated on h-BN. This study highlights on TM/h-BN interaction dynamics and presents an avenue for designing nanostructures for electrocatalytic application.

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Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride

2021

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Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study

Abstract: The central rare earth cerium atom and underlying apolar B–N bonds in two-dimensional hexagonal boron nitride facilitate a unique arrangement of hydrogen molecules which leads to fairly strong adsorption of eight hydrogen molecules per metal atom.

Cited by 7 publications

References 66 publications

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

Visualization of Transition Metal Decoration on h-BN Surface

Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride

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