Comparative QM/MM studies of H2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT

2016 ◽  
Vol 116 (20) ◽  
pp. 1467-1476 ◽  
Author(s):  
Pabitra Narayan Samanta ◽  
Kalyan Kumar Das
Keyword(s):  
Zigzag Nanotubes ◽  
H2 Adsorption

Processing of Iridium Doped Materials and Experimental Investigation of Their Hydrogen Adsorption Capacity

2018 ◽  
Vol 69 (6) ◽  
pp. 1468-1472
Author(s):  
Radu Mirea ◽  
Mihai Iordoc ◽  
Gabriela Oprina ◽  
Gimi Rimbu
Keyword(s):  
Adsorption Capacity ◽  
Hydrogen Adsorption ◽  
Weight Ratio ◽  
H2 Adsorption ◽  
Cyclic Voltametry ◽  
Physical Chemical ◽  
Good Consistency ◽  
Metal Doped ◽  
And Storage ◽  
Poly Aniline

The paper aims to present the investigation of H2 adsorption capacity in metal doped nanostructured materials, by using two methods. Carbonic materials are considered to be one of the most promising materials to be used for hydrogen adsorption and storage. They have different applications and one of the most important is considered to be fuel cells technology. By using metals for doping these materials, the adsorption capacity increases, thus approaching the target of 6.5% weight ratio of H2 adsorbed in a substrate. Within these investigations multi-wall nanotubes and poly-aniline have been used as substrates. The poly-aniline has been prepared and doped in laboratory while the nanotubes used in experiments have been purchased from the market and afterwards doped in laboratory. The doping procedure consists of a physical-chemical method which involves salts of the metal for doping and the use of ultrasounds in order to activate the substrate for doping. The adsorption capacity of the carbonic materials has been determined by using spill over phenomena in a PCT Pro-User apparatus, provided by SETARAM and also by cyclic voltametry, by using VoltaLab-40 apparatus. In order to investigate the adsorption capacity of the nanostructured carbonic materials, the experiments have been carried out at different pressures. Both substrates have been characterized in order to determine their porosity, BET surface and structure. The collected data have been processed by using the PCT Pro-User apparatus�s software. The results have been compared with the available data from literature and a good consistency was found.

H2 Adsorption by Noble Gas Insertion compounds: A Computational Study

2021 ◽  
pp. 100060
Author(s):  
Gourhari Jana ◽  
Himangshu Mondal ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Computational Study ◽  
Noble Gas ◽  
H2 Adsorption ◽  
Insertion Compounds

scholarly journals H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1306
Author(s):  
Francesco Ferrante ◽  
Antonio Prestianni ◽  
Marco Bertini ◽  
Dario Duca
Keyword(s):  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Md Simulations ◽  
Vacant Site ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Dynamics Simulations

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

Insight into the effect of surface coverage and structure over different Co surfaces on the behaviors of H2 adsorption and activation

2016 ◽  
Vol 41 (48) ◽  
pp. 23022-23032 ◽  
Author(s):  
Qiang Wang ◽  
Riguang Zhang ◽  
Litao Jia ◽  
Bo Hou ◽  
Debao Li ◽  
...  
Keyword(s):  
Surface Coverage ◽  
H2 Adsorption ◽  
Insight Into ◽  
Effect Of Surface

Highly microporous polymer-based carbons for CO2 and H2 adsorption

RSC Advances ◽  
2014 ◽  
Vol 4 (28) ◽  
pp. 14795 ◽  
Author(s):  
Jerzy Choma ◽  
Łukasz Osuchowski ◽  
Michal Marszewski ◽  
Mietek Jaroniec
Keyword(s):  
H2 Adsorption ◽  
Microporous Polymer

H2 adsorption on Cu(I)-ZSM-5: Exploration of Cu(I)-exchange in solution

2019 ◽  
Vol 44 (34) ◽  
pp. 18866-18874 ◽  
Author(s):  
Ismihan Altiparmak ◽  
Busra Karakaya ◽  
Deniz Uner ◽  
Bahar Ipek
Keyword(s):  
H2 Adsorption

A comparative investigation of H2 adsorption strength in Cd- and Zn-based metal organic framework-5

2008 ◽  
Vol 129 (16) ◽  
pp. 164104 ◽  
Author(s):  
Pornjuk Srepusharawoot ◽  
C. Moysés Araújo ◽  
Andreas Blomqvist ◽  
Ralph H. Scheicher ◽  
Rajeev Ahuja
Keyword(s):  
Metal Organic Framework ◽  
Comparative Investigation ◽  
H2 Adsorption ◽  
Metal Organic ◽  
Organic Framework
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