Hydrogen Adsorption and Storage in Heteroatoms (B, N) Modified Carbon-Based Materials Decorated with Alkali Metals: A Computational Study

2015 ◽  
Vol 119 (14) ◽  
pp. 7662-7669 ◽  
Author(s):  
Hsien-Wei Huang ◽  
Han-Ju Hsieh ◽  
I-Hsiang Lin ◽  
Yu-Jhe Tong ◽  
Hsin-Tsung Chen
Keyword(s):  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Computational Study ◽  
And Storage ◽  
Carbon Based

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.

scholarly journals Link between Alkali Metals in Salt Templates and in Electrolytes for Improved Carbon-Based Electrochemical Capacitors

2021 ◽  
Vol 13 (2) ◽  
pp. 2584-2599
Author(s):  
Anetta Platek-Mielczarek ◽  
Cristina Nita ◽  
Camélia Matei Ghimbeu ◽  
Elzbieta Frackowiak ◽  
Krzysztof Fic
Keyword(s):  
Alkali Metals ◽  
Electrochemical Capacitors ◽  
Carbon Based

Vacancy-Induced High Activity of MoS2 Monolayer for CO Electroreduction: A Computational Study

2021 ◽  
Author(s):  
Dongxu Jiao ◽  
Yu Tian ◽  
Yue-jie Liu ◽  
Qinghai Cai ◽  
Jing-Xiang Zhao
Keyword(s):  
High Activity ◽  
High Selectivity ◽  
Computational Study ◽  
Attractive Alternative ◽  
Fischer Tropsch ◽  
Mos2 Monolayer ◽  
Carbon Based

The electroreduction of CO (COER) into valuable carbon-based chemicals is an attractive alternative to the traditional Fischer–Tropsch process, in which the development of electrocatalysts with high activity and high selectivity...

scholarly journals Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

2020 ◽  
Vol 6 (2) ◽  
pp. 20
Author(s):  
Maxim N. Popov ◽  
Thomas Dengg ◽  
Dominik Gehringer ◽  
David Holec
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Adsorption Properties ◽  
Cryogenic Temperatures ◽  
Grand Canonical Monte Carlo ◽  
New Material ◽  
Grand Canonical ◽  
Carbon Based

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

Molecular Dynamics Simulations on Hydrogen Adsorption in Li Doped Single Walled Carbon Nanotube

2012 ◽  
Vol 550-553 ◽  
pp. 2712-2718
Author(s):  
Li Li Wang ◽  
Yong Jian Tang ◽  
Chao Yang Wang ◽  
Jian Bo Liu
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Density Analysis ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

DFT study of the hydrogen adsorption and storage on Ni4 cluster embedded in multivacancy graphene

2020 ◽  
Vol 45 (55) ◽  
pp. 30805-30817
Author(s):  
V. Orazi ◽  
R.E. Ambrusi ◽  
J.M. Marchetti ◽  
M.E. Pronsato
Keyword(s):  
Hydrogen Adsorption ◽  
Dft Study ◽  
And Storage
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