Self‐Assembled Water Molecules as a Functional Valve for a High‐Pressure Nanocontainer

Chen, H. Y.; Sun, Dongmei; Gong, X. G.; Liu, Zhongfan

doi:10.1002/anie.201207463

Cited by 4 publications

(7 citation statements)

References 27 publications

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“…Although these approaches are very creative, the practical production of CNT capsules with these endohedral blockers are both challenging and costly. Recently, Liu, who pioneered the research on “valve‐equipped CNT capsules”, led the computational discovery of the concept of condensing water molecules at the tip openings of CNTs terminated by COOH groups to produce “aqueous‐valve‐equipped CNT capsules” for storing pressurized hydrogen 16. The present communication not only experimentally verifies the computational discovery but also highlights the ease of making “aqueous‐valve‐equipped CNT capsules” and storing hydrogen with them.…”

supporting

confidence: 61%

“…Finally, we note that the recent computational study of aqueous‐valve‐equipped SWNTs predicts an ultimate storage pressure of approximately 2 GPa before the valve becomes leaky 16. Due to instrumentation limitations in the present work, this ultimate storage pressure cannot be verified until a new dedicated set of equipment is in place.…”

mentioning

confidence: 71%

“…It should be noted that the amount of ice is significantly in excess so as to ensure adequate contact between the water from the ice and the tip ends of the SWNTs in the current setup. The actual amount of ice incorporated in the valves on the tip ends is very small as only a small ice aggregate is enough to block the opening as revealed by the theoretical study 16. It was estimated that the ice valves take up only 0.12 % of the total weight for hydrogen storage (see Supporting Information).…”

mentioning

confidence: 98%

“…The tip ends are opened and the rims are terminated by carboxylic acid (COOH) groups, as verified by using FTIR (Supporting Information, Figure S2). It is now known by molecular dynamics simulations that these carboxylic groups play an important role in achieving aqueous valves on CNTs 16. Briefly, water molecules can self‐assemble around the hydrophilic COOH groups via hydrogen‐bond formation, and, upon cooling, they are condensed to ice, a mechanism with which “an aqueous valve” is formed to seal off a CNT.…”

mentioning

confidence: 99%

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Realizing the Storage of Pressurized Hydrogen in Carbon Nanotubes Sealed with Aqueous Valves

et al. 2013

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Cold as ice: Inspired by a computational discovery, aqueous‐valve‐equipped nanocontainers fabricated from fine pieces of ice and single‐walled carbon nanotubes enable the storage and release of pressurized hydrogen. Hydrogen at 1 GPa locked in these nanocontainers already corresponds to a weight storage efficiency of approximately 9 %, close to the 2015 target from the US Department of Energy.

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supporting

confidence: 61%

mentioning

confidence: 71%

mentioning

confidence: 98%

mentioning

confidence: 99%

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Realizing the Storage of Pressurized Hydrogen in Carbon Nanotubes Sealed with Aqueous Valves

et al. 2013

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“…The tunable and robust morphology HAGO-enabled graphene nanocage as well as its hollow nature with a volumetric capacity of nearly 1000 nm 3 (e.g., Figure 6(f)) render attractive attributes for potential applications such as nanoscale pressure tank. 26,27 To benchmark such potentials, here we demonstrate high density hydrogen storage enabled by graphene. Giant fullerenes have been proposed to serve as a medium of high density hydrogen storage, 27 but their closed nature poses an intrinsic challenge to uptake and release hydrogen, as such a processes involve breaking covalent CÀC bonds and thus are irreversible.…”

Section: Resultsmentioning

confidence: 99%

Hydrogenation-Assisted Graphene Origami and Its Application in Programmable Molecular Mass Uptake, Storage, and Release

Zhu

2014

ACS Nano

194

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The malleable nature of atomically thin graphene makes it a potential candidate material for nanoscale origami, a promising bottom-up nanomanufacturing approach to fabricating nanobuilding blocks of desirable shapes. The success of graphene origami hinges upon precise and facile control of graphene morphology, which still remains as a significant challenge. Inspired by recent progresses on functionalization and patterning of graphene, we demonstrate hydrogenation-assisted graphene origami (HAGO), a feasible and robust approach to enabling the formation of unconventional carbon nanostructures, through systematic molecular dynamics simulations. A unique and desirable feature of HAGO-enabled nanostructures is the programmable tunability of their morphology via an external electric field. In particular, we demonstrate reversible opening and closing of a HAGO-enabled graphene nanocage, a mechanism that is crucial to achieve molecular mass uptake, storage, and release. HAGO holds promise to enable an array of carbon nanostructures of desirable functionalities by design. As an example, we demonstrate HAGO-enabled high-density hydrogen storage with a weighted percentage exceeding the ultimate goal of US Department of Energy.

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Spontaneous Formation of One-Dimensional Hydrogen Gas Hydrate in Carbon Nanotubes

et al. 2014

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We present molecular dynamics simulation evidence of spontaneous formation of quasi-one-dimensional (Q1D) hydrogen gas hydrates within single-walled carbon nanotubes (SW-CNTs) of nanometer-sized diameter (1−1.3 nm) near ambient temperature. Contrary to conventional 3D gas hydrates in which the guest molecules are typically contained in individual and isolated cages in the host lattice, the guest H 2 molecules in the Q1D gas hydrates are contained within a 1D nanochannel in which the H 2 molecules form a molecule wire. In particular, we show that in the (15,0) zigzag SW-CNT, the hexagonal H 2 hydrate tends to form, with one H 2 molecule per hexagonal prism, while in the (16,0) zigzag SW-CNT, the heptagonal H 2 hydrate tends to form, with one H 2 molecule per heptagonal prism. In contrast, in the (17,0) zigzag SW-CNT, the octagonal H 2 hydrate can form, with either one H 2 or two H 2 molecules per pentagonal prism (single or double occupancy). Interestingly, in the hexagonal or heptagonal ice nanotube, the H 2 wire is solid-like as the axial diffusion constant is very low (<5 × 10 −10 cm 2 /s), whereas in the octagonal ice nanotube, the H 2 wire is liquid-like as its axial diffusion constant is comparable to 10 −5 cm 2 /s.

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Self‐Assembled Water Molecules as a Functional Valve for a High‐Pressure Nanocontainer

Cited by 4 publications

References 27 publications

Realizing the Storage of Pressurized Hydrogen in Carbon Nanotubes Sealed with Aqueous Valves

Realizing the Storage of Pressurized Hydrogen in Carbon Nanotubes Sealed with Aqueous Valves

Hydrogenation-Assisted Graphene Origami and Its Application in Programmable Molecular Mass Uptake, Storage, and Release

Spontaneous Formation of One-Dimensional Hydrogen Gas Hydrate in Carbon Nanotubes

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