Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage

Emmanuel Tylianakis; Georgios K. Dimitrakakis; Francisco J. Martin-Martinez; Santiago Melchor; Jose A. Dobado; Emmanuel Klontzas; George E. Froudakis

doi:10.1016/j.ijhydene.2014.03.011

Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage

Emmanuel Tylianakis, Georgios K. Dimitrakakis, Francisco J. Martin-Martinez, Santiago Melchor, Jose A. Dobado, Emmanuel Klontzas, George E. Froudakis^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

A multi-technique theoretical approach was used to investigate hydrogen storage in a three-dimensional diamond-like architecture composed by interconnected carbon nanotubes (CNT). This is achieved with nodes formed by four nanotubes joined together by the inclusion of heptagonal rings placed appropriately. This novel nanoporous material, named Super Diamond has, by design, tunable pore size and exhibit large free volume and surface area, which can reach the values of 95% and 2535 g/m² respectively. The interaction and the adsorption properties of this material with hydrogen were studied thoroughly via ab-initio and Grand Canonical Monte Carlo simulations. Our results show that a large pore Super Diamond can surpass the gravimetric capacity of 20% at 77 K and can reach the high value of 8% at room temperature.

Original language	English
Pages (from-to)	9825-9829
Number of pages	5
Journal	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume	39
Issue number	18
DOIs	https://doi.org/10.1016/j.ijhydene.2014.03.011
Publication status	Published - 15 Jun 2014

Keywords

CNT network
Grand canonical monte carlo simulations
Hydrogen storage
Porous carbon based material
Super diamond

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2014.03.011

Cite this

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title = "Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage",

abstract = "A multi-technique theoretical approach was used to investigate hydrogen storage in a three-dimensional diamond-like architecture composed by interconnected carbon nanotubes (CNT). This is achieved with nodes formed by four nanotubes joined together by the inclusion of heptagonal rings placed appropriately. This novel nanoporous material, named Super Diamond has, by design, tunable pore size and exhibit large free volume and surface area, which can reach the values of 95% and 2535 g/m2 respectively. The interaction and the adsorption properties of this material with hydrogen were studied thoroughly via ab-initio and Grand Canonical Monte Carlo simulations. Our results show that a large pore Super Diamond can surpass the gravimetric capacity of 20% at 77 K and can reach the high value of 8% at room temperature.",

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author = "Emmanuel Tylianakis and Dimitrakakis, {Georgios K.} and Martin-Martinez, {Francisco J.} and Santiago Melchor and Dobado, {Jose A.} and Emmanuel Klontzas and Froudakis, {George E.}",

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AU - Tylianakis, Emmanuel

AU - Dimitrakakis, Georgios K.

AU - Martin-Martinez, Francisco J.

AU - Melchor, Santiago

AU - Dobado, Jose A.

AU - Klontzas, Emmanuel

AU - Froudakis, George E.

PY - 2014/6/15

Y1 - 2014/6/15

N2 - A multi-technique theoretical approach was used to investigate hydrogen storage in a three-dimensional diamond-like architecture composed by interconnected carbon nanotubes (CNT). This is achieved with nodes formed by four nanotubes joined together by the inclusion of heptagonal rings placed appropriately. This novel nanoporous material, named Super Diamond has, by design, tunable pore size and exhibit large free volume and surface area, which can reach the values of 95% and 2535 g/m2 respectively. The interaction and the adsorption properties of this material with hydrogen were studied thoroughly via ab-initio and Grand Canonical Monte Carlo simulations. Our results show that a large pore Super Diamond can surpass the gravimetric capacity of 20% at 77 K and can reach the high value of 8% at room temperature.

AB - A multi-technique theoretical approach was used to investigate hydrogen storage in a three-dimensional diamond-like architecture composed by interconnected carbon nanotubes (CNT). This is achieved with nodes formed by four nanotubes joined together by the inclusion of heptagonal rings placed appropriately. This novel nanoporous material, named Super Diamond has, by design, tunable pore size and exhibit large free volume and surface area, which can reach the values of 95% and 2535 g/m2 respectively. The interaction and the adsorption properties of this material with hydrogen were studied thoroughly via ab-initio and Grand Canonical Monte Carlo simulations. Our results show that a large pore Super Diamond can surpass the gravimetric capacity of 20% at 77 K and can reach the high value of 8% at room temperature.

KW - CNT network

KW - Grand canonical monte carlo simulations

KW - Hydrogen storage

KW - Porous carbon based material

KW - Super diamond

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Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage

Abstract

Keywords

UN SDGs

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