Development of high pressure gaseous hydrogen storage technologies

Zheng, Jinyang; Liu, Xianxin; Xu, Ping; Liu, Pengfei; Zhao, Yongzhi; Yang, Jian

doi:10.1016/j.ijhydene.2011.02.125

Cited by 604 publications

(210 citation statements)

References 55 publications

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“…The SWCNT cluster models used in the ab-initio calculations can be simplified by removing a hydrogen atom from each end of the SWCNT model. This is based on the assumption that the contribution of hydrogen atoms to the interaction of the model is too large given the considerable distance of the hydrogen molecule (Zheng et al, 2012).…”

Section: Force-matching Methodsmentioning

confidence: 99%

Improving Hydrogen Physisorption Energy using SWCNTS through Structure Optimization and Metal Doping Substitution

Supriyadi¹,

Nasruddin²,

Kosasih³

et al. 2016

IJTech

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The effect of metal doping on the hydrogen physisorption energy of a single walled carbon nanotube (SWCNT) is investigated. Unlike many previous studies that treated metal doping as an ionic or charged element, in this study, lithium and magnesium are doped to an SWCNT as a neutral charged by substituting boron on the SWCNT (Boron substituted SWCNT). Using ab initio electronic structure calculations, the interaction potential energies between hydrogen molecules and adsorbent materials were obtained. The potential energies were then represented in an equation of potential parameters as a function of SWCNT diameters in order to obtain the most precise potential interaction model. Molecular dynamics simulations were performed on a canonical ensemble to analyze hydrogen gas adsorption on the inner and outer surfaces of the SWCNT. The isosteric heat of the physical hydrogen adsorption on the SWCNT was estimated to be 1.6 kcal/mole, decreasing to 0.2 kcal/mole in a saturated surface condition. The hydrogen physisorption energy on SWCNT can be improved by doping lithium and magnesium on Boron substituted SWCNT. Lithium-Boron substituted SWCNT system had a higher energy physisorption that was 3.576 kcal/mole compared with SWCNT 1.057-1.142 kcal/mole. Magnesium-Boron substituted SWCNT system had the highest physisorption energy that was 7.396 kcal/mole. However, since Magnesium-Boron substituted SWCNT system had a heavier adsorbent mass, its physisorption capacity at ambient temperature and a pressure of 120 atm only increased from 1.77 wt% for the undoped SWCNT to 2.812 wt%, while Lithium-Boron substituted SWCNT system reached 4.086 wt%.

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Section: Force-matching Methodsmentioning

confidence: 99%

Improving Hydrogen Physisorption Energy using SWCNTS through Structure Optimization and Metal Doping Substitution

Supriyadi¹,

Nasruddin²,

Kosasih³

et al. 2016

IJTech

View full text Add to dashboard Cite

show abstract

“…Due to the complexity of real physical phenomenon, numerical simulation must simplify its real phenomenon. For negligible impact make reference to [3][4][5][6][7][8][9] which also contains the following simplification:…”

Section: Hydrogen Storage Architecture and Mathematical Models 21 Phmentioning

confidence: 99%

“…These two methods have their defects [2]. In addition to avoiding the risk of low-temperature high-pressure [3], metal hydride hydrogen storage loaded with cooling and heating system can shorten the hydrogen absorption and desorption reaction time, increase ease of use.…”

Section: Introductionmentioning

confidence: 99%

Minimum Entropy Generation Theorem Investigation and Optimization of Metal Hydride Alloy Hydrogen Storage

Wang¹,

Liu²

2014

Smart Science

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“…The proper storage of hydrogen is the most critical problem waiting for a solution. In general, there are three possible ways for reversible hydrogen storage in high volumetric and gravimetric amounts e.g., (a) physical storage in high-pressure gas cylinders or in cryogenic tanks as liquid hydrogen (conventional methods), (b) chemical storage as metal and complex hydrides and (c) adsorption on some solid materials having high surface area, such as carbonaceous and non-carbonaceous nanosheets, nanotubes, nanoporeous adsorbents and zeolites (physisorption) [3][4][5][6] . In the beginning, carbon nanotubes (CNTs), which were discovered by Iijima in 1991 7 , had been considered very promising hydrogen storage materials due to initial experimental studies [8][9][10][11] .…”

Section: Introductionmentioning

confidence: 99%

Stability of Endohedral Hydrogen Doped Boron Nitride Nanocages: A Density Functional Theory Study

Sayhan¹,

Kınal²

2014

Asian J. Chem.

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In this study, the stabilization energies of the nH2@BmNm complexes (m = 12, 24, 36, 48, 60) have been determined by exploiting several density functional theory methods, namely B3LYP, PBE1PBE and ωB97X-D. Among these density functional theory methods, ωB97X-D is found to be the most appropriate for the systems involving H2 doping in boron nitride nanocages. It predicted that the smallest nanocage, B12N12, has no stable complex and the H2@B24N24, 2H2@B36N36, 4H2@B48N48 and 7H2@B60N60 complexes are the most stable hydrogenboron nitride complexes. Accordingly, it is found that the number of hydrogen molecules doped inside the most stable complex of each nanocage quadratically depends on nanocage size. This indicates that as the size of nanocage, as well as, the size of the endohedral cavity increases more stable nH2@BmNm complexes are formed.

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Development of high pressure gaseous hydrogen storage technologies

Cited by 604 publications

References 55 publications

Improving Hydrogen Physisorption Energy using SWCNTS through Structure Optimization and Metal Doping Substitution

Improving Hydrogen Physisorption Energy using SWCNTS through Structure Optimization and Metal Doping Substitution

Minimum Entropy Generation Theorem Investigation and Optimization of Metal Hydride Alloy Hydrogen Storage

Stability of Endohedral Hydrogen Doped Boron Nitride Nanocages: A Density Functional Theory Study

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