Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes

Wu, Xiaojun; Yang, Jinlong; Zeng, Xiao Cheng

doi:10.1063/1.2210933

Cited by 120 publications

(72 citation statements)

References 29 publications

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“…Most of these theoretical designs include a light metal and a nanostructured material. For instance, transition, alkaline or alkaline earth metal atoms decorated carbon fullerenes (C 60 ) [15,21], boron fullerenes (B 80 ) [23,24], carbon nanotubes, boron nitride (BN) nanotubes [25,26], graphene and functionalized graphene [27][28][29]. But most of these theoretical designs are not real three dimensional (3D) materials.…”

Section: Requirementmentioning

confidence: 98%

Challenges in hydrogen adsorptions: from physisorption to chemisorption

Ding

Yakobson

2011

Front. Phys.

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In this short review, we will briefly discuss the story of hydrogen storage, its impact on clean energy application, especially the challenges of using hydrogen adsorption for onboard application. After a short comparison of the main methods of hydrogen storage (high pressure tank, metal hydride and adsorption), we will focus our discussion on adsorption of hydrogen in graphitic carbon based large surface area adsorbents including carbon nanotubes, graphene and metal organic frameworks. The mechanisms, advantages, disadvantages and recent progresses will be discussed and reviewed for physisorption, metal-assisted storage and chemisorption. In the last section, we will discuss hydrogen spillover chemisorption in detail for the mechanism, status, challenges and perspectives. We hope to present a clear picture of the present technologies, challenges and the perspectives of hydrogen storage for the future studies.

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Section: Requirementmentioning

confidence: 98%

Challenges in hydrogen adsorptions: from physisorption to chemisorption

Ding

Yakobson

2011

Front. Phys.

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“…33 A maximum of 90 meV for zigzag BNNT where hydrogen is about 3.1 Å above the surface has been reported. 28 Metal doping of BNNTs has been suggested to provide an intermediate regime, including Ti, 33 Pt, 34,35 and other transition metal 36 doping. Binding energies of hydrogen molecules close to the metal site of several tenths of one meV have been predicted.…”

Section: Introductionmentioning

confidence: 99%

Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

et al. 2011

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One of the main challenges for the future hydrogen economy is finding a safe and efficient way to store hydrogen. Materials with large surface areas, like carbon nanotubes and their analogues boron-nitride nanotubes, are being studied as potential candidates for this purpose. We perform density functional theory (DFT) and dispersion-corrected DFT (DFT-D) calculations of the adsorption of molecular hydrogen on graphene and boron-nitride sheets and compare against Møller-Plesset perturbation theory (MP2 and MP2.5). Our results indicate that DFT underestimates the binding energies while DFT-D gives a very good agreement with the higher order theory. Within DFT-D we show that the binding energy of molecular hydrogen to the outer walls of carbon nanotubes is more than 40% larger compared to boron-nitride nanotubes.

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“…It should be noted that the decoration method as mentioned above can also be applied into BNNT, which has also been reported [137][138][139][140][141].…”

Section: Hydrogen Storage Materialsmentioning

confidence: 91%

Exploring at nanoscale from first principles

Yuan

Luo

et al. 2009

Front. Phys. China

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Systems at the nanoscale can exhibit distinctive and unexpected properties in electrical, magnetic, mechanical, and chemical aspects. Understanding these properties not only is of importance from the fundamental scientific view but also offers great opportunities for future applications. Theoretical calculations can provide important information to interpret, modify, and predict the novel properties of objects at the nanoscale and therefore play a significant role in the process of exploring the nano world. In this review, six different areas are briefly presented, namely, prediction of new stable structures, modification of properties (especially the electronic structures), design of novel devices for applications, the structures and catalytic effects of clusters, the mechanical and transport properties of gold nanowires, and improvement of materials for hydrogen storage. Based on these examples, we show what can be done and what can be found in the investigations of nanoscale systems with participation of theoretical calculations.

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Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes

Cited by 120 publications

References 29 publications

Challenges in hydrogen adsorptions: from physisorption to chemisorption

Challenges in hydrogen adsorptions: from physisorption to chemisorption

Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

Exploring at nanoscale from first principles

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