Molecular Simulations of Hydrogen Storage on Several Nanoporous Zeolites

2012 ◽  
Vol 472-475 ◽  
pp. 2059-2063
Author(s):  
Xiu Ying Liu ◽  
Jun De Zhang ◽  
Zhi Qin Fan ◽  
Wei Guo Sun ◽  
Guang Sheng Kang
Keyword(s):  
Hydrogen Storage ◽  
Pore Structure ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Hydrogen Storage Capacity ◽  
Channel Diameter ◽  
Hydrogen Molecules ◽  
Lta Zeolite ◽  
Different Temperatures ◽  
Mfi Zeolites

Zeolites belong to a most prominent class of nanoporous materials which have been considered as potential sorbents for hydrogen storage. The adsorption of hydrogen molecules on MFI, MOR and LTA zeolites, which encompass a range of different pore structure and chemical composition, has been simulated employing Grand Canonical Monte Carlo (GCMC) method. We compare their capacities of hydrogen storage at different temperatures and pressures. The results show that the adsorbed amounts is in order of LTA>MOR>MFI at the same condition. The effects of pore structure of zeolites, temperature and pressure on the hydrogen adsorption has been examined. The results clearly show that: (1) the temperature effect on the adsorption decreases with decreasing in the number of hydrogen molecules adsorbed. (2) A large volume of micropores and a suitable diameter near to the kinetic diameter of a hydrogen molecule are important for improving the hydrogen-storage capacity of zeolites. Based on this, we can conclude that the LTA zeolite with a large pore volume and a suitable channel diameter exhibits a most efficient hydrogen storage capacity than MOR and MFI zeolites.

MOLECULAR SIMULATION OF HYDROGEN ADSORPTION IN ALUMINUM ORGANIC FRAMEWORK

2013 ◽  
Vol 27 (13) ◽  
pp. 1350095 ◽  
Author(s):  
WEI DAI ◽  
RUI LI ◽  
HAIQIN JIN ◽  
SHIFANG WANG
Keyword(s):  
Hydrogen Storage ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Grand Canonical Monte Carlo ◽  
Hydrogen Storage Capacity ◽  
Weight Density ◽  
Hydrogen Molecules ◽  
Preferential Adsorption ◽  
Grand Canonical ◽  
Organic Framework

With the aid of molecular simulations, a new aluminum organic framework structure is designed, and the hydrogen storage capability of the designed structure is studied using grand canonical Monte Carlo technique. Results show that the hydrogen storage capacity of aluminum organic framework at 77 K and 1 MPa is about 430 hydrogen molecules per unit cell, the corresponding weight density be equivalent to 17.45 wt.%. The preferential adsorption site is located at the aluminum–oxygen cluster. Hydrogen molecules are preferentially distributed on the surface of Al ions. The complexation of organic linkers with Al ions is found to be in favor of the adsorption of hydrogen.

scholarly journals High-Pressure Hydrogen Adsorption in the Zeolites: A Grand Canonical Monte Carlo Study

2012 ◽  
Vol 2012 ◽  
pp. 1-4 ◽  
Author(s):  
Xiuying Liu ◽  
Jie He ◽  
Rui Li
Keyword(s):  
Monte Carlo ◽  
Hydrogen Storage ◽  
High Pressures ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Grand Canonical Monte Carlo ◽  
Hydrogen Molecules ◽  
Different Temperatures ◽  
Grand Canonical

The adsorption of hydrogen molecules on different zeolites at near room temperature and extremely high pressures has been simulated employing Grand Canonical Monte Carlo (GCMC) method. Some important physical amounts under different temperatures and pressures, such as adsorption isotherms, adsorption amounts, and isosteric heats were studied. We predict the storage capacity of hydrogen in ZON and CHA zeolites at different conditions. The results show that the hydrogen storage capacity of CHA is superior to that of ZON. The different hydrogen adsorption behavior between them is explained by the isosteric heats of adsorption at different temperatures. These results may help us to understand different hydrogen adsorption properties of these two zeolites, thus facilitate exploring new hydrogen storage candidates experimentally.

scholarly journals Hydrogen Storage in Iron/Carbon Nanopowder Composite Materials: Effect of Varying Spiked Iron Content on Hydrogen Adsorption

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Chun-Lin Chu ◽  
Chia-Feng Chang ◽  
Jiann-Ruey Chen ◽  
Yiin-Kuen Fuh
Keyword(s):  
Composite Materials ◽  
Hydrogen Storage ◽  
Iron Content ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Uptake Capacity ◽  
Hydrogen Storage Capacity ◽  
Surface Areas ◽  
Hydrogen Molecules

This study investigates the effects of varying the spiked iron content of iron/carbon nanopowder (Fe/CNP) composite materials on hydrogen storage capacity. Among four such samples, a maximum hydrogen uptake of approximately 0.48 wt% was obtained with 14 wt% of spiked iron under 37 atm and 300 K. This higher hydrogen uptake capacity was believed to be closely related to the physisorption mechanism rather than chemisorption. In this case, the formation of maghemite catalyzed the attraction of hydrogen molecules and the CNP skeleton was the principal absorbent material for hydrogen storage. However, as the iron content exceeded 14 wt%, the formation of larger and poorly dispersed maghemite grains reduced the available surface areas of CNP for the storage of hydrogen molecules, leading to decreased uptake. Our study shows that hydrogen uptake capacities can be improved by appropriately adjusting the surface polarities of the CNP with well dispersed iron oxides crystals.

Pressure Isotherms of Hydrogen Adsorption in Carbon Nanostructures

2001 ◽  
Vol 706 ◽  
Author(s):  
Xiaohong Chen ◽  
Urszula Dettlaff-Weglikowska ◽  
Miroslav Haluska ◽  
Martin Hulman ◽  
Siegmar Roth ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Activated Carbon ◽  
Hydrogen Storage ◽  
Carbon Nanostructures ◽  
Room Temperature ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Single Wall Carbon Nanotubes ◽  
Hydrogen Storage Capacity ◽  
Carbon And Graphite

AbstractThe hydrogen adsorption capacity of various carbon nanostructures including single-wall carbon nanotubes, graphitic nanofibers, activated carbon, and graphite has been measured as a function of pressure and temperature. Our results show that at room temperature and a pressure of 80 bar the hydrogen storage capacity is less than 1 wt.% for all samples. Upon cooling, the capacity of hydrogen adsorption increases with decreasing temperature and the highest value was observed to be 2.9 wt. % at 50 bar and 77 K. The correlation between hydrogen storage capacity and specific surface area is discussed.

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

2013 ◽  
Vol 677 ◽  
pp. 149-152
Author(s):  
Bo An ◽  
Hai Yan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Ambient Conditions ◽  
Hydrogen Storage Capacity ◽  
Hydrogen Molecules ◽  
Sandwich Type

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C5H5)2TM2(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H2 for Cp2Ti2, 0.802eV/H2 for Cp2Zn2, 0.422eV/H2 for Cp2Cu2 and 0.182eV/H2 for Cp2Ni2 respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp2Ti2, 6.2wt% for Cp2Zn2, 6.3wt% for Cp2Cu2 and 6.5wt% for Cp2Ni2 respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

THE NET ADSORPTION OF HYDROGEN ON PALLADIUM NANOPARTICLES

2014 ◽  
Vol 21 (02) ◽  
pp. 1450022 ◽  
Author(s):  
DEBJYOTI SAHU ◽  
PRASHANT MISHRA ◽  
NITUN DAS ◽  
ANIL VERMA ◽  
SASIDHAR GUMMA
Keyword(s):  
Ethylene Glycol ◽  
Hydrogen Storage ◽  
Palladium Nanoparticles ◽  
Pressure Range ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Pd Nanoparticles ◽  
Hydrogen Storage Capacity ◽  
Pd Nanoparticle ◽  
Gravimetric Adsorption

In this paper, we report the synthesis of polymer coated palladium ( Pd ) nanoparticles through a single stage reduction of Pd 2+ ions by ethylene glycol. Polyvinyl pyrrolidone (PVP, MW 25,000) is used as a stabilizer. Self-assembled Pd nanoparticles (10–40 nm) were used in hydrogen adsorption studies. Gravimetric adsorption measurements were carried out in a pressure range of 0–26 bar at 293, 324, 364 and 392 K. Saturation for all isotherms was obtained within a few bars of pressure at all temperatures. Maximum hydrogen storage capacity observed was 0.58 wt.% at 324 K and 20 bar. Net adsorption calculations indicated that required tank volume (for storing a particular amount of hydrogen) can be significantly reduced by using a tank filled with Pd nanoparticle.

Influence of hydrogen spillover on Pt-decorated carbon nanocones for enhancing hydrogen storage capacity: A DFT mechanistic study

2018 ◽  
Vol 20 (32) ◽  
pp. 21194-21203 ◽  
Author(s):  
Nuttapon Yodsin ◽  
Chompoonut Rungnim ◽  
Vinich Promarak ◽  
Supawadee Namuangruk ◽  
Nawee Kungwan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Hydrogen Storage ◽  
Active Site ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Mechanistic Study ◽  
Hydrogen Storage Capacity ◽  
Carbon Nanocones ◽  
Hydrogen Migration

The hydrogen adsorption on platinum (Pt)-decorated carbon nanocenes (CNCs) are investigated by DFT calculations. The Pt is an active site for hydrogen adsorption while curvature of CNC enhances hydrogen uptake via hydrogen migration/diffusion on the C–C surface.

High Capacity Hydrogen Storage in Li Decorated Octagraphene - A First Principles Study

2017 ◽  
Vol 17 ◽  
pp. 131-139 ◽  
Author(s):  
B. Rekha ◽  
S. Seenithurai ◽  
R. Kodi Pandyan ◽  
S. Vinodh Kumar ◽  
Manickam Mahendran
Keyword(s):  
Binding Energy ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Pristine Graphene ◽  
Carbon Allotrope ◽  
Average Binding Energy ◽  
Hydrogen Molecules

From first principles density functional theory, Li-decorated octagraphene and its usage as a hydrogen storage media is theoretically investigated. Octagraphene is a versatile structure with periodic sp2 – bonded carbon atomic planar sheet. This carbon allotrope consists of carbon octagons and rectangular lattices with two bond lengths. The Li binding energy in octagraphene is 2.5 eV, which is much higher than that of pristine graphene. Maximum of four hydrogen molecules can be adsorbed on Li decorated on one side of octagraphene and this leads to a gravimetric storage capacity of 2.4 wt% with an average adsorption binding energy of 0.35eV/H2. Li decorated on both sides of octagraphene, attains a gravimetric storage capacity of 8.1 wt% with an average binding energy of 0.23 eV/ H2. Thus, the structure investigated here is flattering for the reversible hydrogen adsorption/ desorption at the room temperature.

DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83926-83941 ◽  
Author(s):  
Rubén E. Ambrusi ◽  
C. Romina Luna ◽  
Alfredo Juan ◽  
María E. Pronsato
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Dft Study ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Metallic Atom ◽  
Uniform Dispersion

Rh adatom stability on graphene, with and without defects has been investigated by density functional theory (DFT). The feasibility to achieve uniform dispersion for the metallic atom and the hydrogen storage capacity for each system were evaluated.

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