The Catalytic Effect of Organometallic Compounds on Oxygen-Hydrazine Fuel Cell: A DFT Study

2021 ◽  
Vol 95 (8) ◽  
pp. 1581-1584
Author(s):  
Zohreh Mohammadi Ahmadmahmodi ◽  
Mehran Aghaie ◽  
Maziar Noei ◽  
Hossein Aghaie
Keyword(s):  
Fuel Cell ◽  
Catalytic Effect ◽  
Organometallic Compounds ◽  
Dft Study

The Effect of Organometallic Compounds and “Oxygen–Methane” Fuel Cell: A DFT Study

2021 ◽  
Vol 95 (11) ◽  
pp. 2229-2233
Author(s):  
Maryam Khalkhali ◽  
Mehran Aghaie ◽  
Maziar Noei ◽  
Hossein Aghaie
Keyword(s):  
Fuel Cell ◽  
Organometallic Compounds ◽  
Dft Study

DFT study of the catalytic effect of Na on the gasification of carbon--CO2

2018 ◽  
Vol 197 ◽  
pp. 471-486 ◽  
Author(s):  
Deng Zhao ◽  
Hui Liu ◽  
Chenglin Sun ◽  
Lianfei Xu ◽  
Qingxi Cao
Keyword(s):  
Catalytic Effect ◽  
Dft Study ◽  
Gasification Of Carbon

scholarly journals Theoretical Insights into the Catalytic Effect of Transition-Metal Ions on the Aquathermal Degradation of Sulfur-Containing Heavy Oil: A DFT Study of Cyclohexyl Phenyl Sulfide Cleavage

ACS Omega ◽  
2020 ◽  
Vol 5 (31) ◽  
pp. 19589-19597
Author(s):  
Ilya Tverdov ◽  
Nail R. Khafizov ◽  
Timur I. Madzhidov ◽  
Mikhail A. Varfolomeev ◽  
Chengdong Yuan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Heavy Oil ◽  
Catalytic Effect ◽  
Transition Metal Ions ◽  
Dft Study ◽  
Phenyl Sulfide ◽  
Sulfur Containing

scholarly journals Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study

2012 ◽  
Vol 134 (23) ◽  
pp. 9664-9671 ◽  
Author(s):  
Daniel Friebel ◽  
Venkatasubramanian Viswanathan ◽  
Daniel J. Miller ◽  
Toyli Anniyev ◽  
Hirohito Ogasawara ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Dft Study ◽  
In Situ Xas ◽  
Model Fuel ◽  
Fuel Cell Catalysts

Study on Hydrogen Generation from Al−Li/NaBH4 Mixture in Pure Water for Portable Fuel Cell

2011 ◽  
Vol 239-242 ◽  
pp. 1058-1061
Author(s):  
Shu Liu ◽  
Han Bo Bao ◽  
Mei Fan ◽  
Da Chen ◽  
Kang Ying Shu
Keyword(s):  
Fuel Cell ◽  
Solid State ◽  
Catalytic Effect ◽  
Hydrogen Generation ◽  
Pure Water ◽  
Milling Process ◽  
Hydrogen Yield ◽  
Hydrolysis Process ◽  
Uniform Dispersion ◽  
Catalytic Sites

Solid-state Al−Li/NaBH4mixtures with salts have been fabricated for hydrogen evolution through a milling process, providing uniform dispersion of metals Al, Li and salts among pulverized NaBH4particles, in order to increase the contacts of NaBH4 with active catalytic sites. The results show that the mixture has good hydrolysis properties, especially that Al−Li−CoCl2/NaBH4mixture has hydrogen yield of 1482 mL g-1in 40−minute hydrolysis in pure water, with 100% conversion efficiency. The catalytic effect comes from Al(OH)3and Ni2B or Co2B, which were fabricated in the hydrolysis process.

Combined Hydrogen Generation from Al/NiCl2 Powder and Alkaline NaBH4 Solution for Portable Fuel Cell

2012 ◽  
Vol 16 (1) ◽  
pp. 9-12
Author(s):  
Yan Ling An ◽  
Chao Li ◽  
Bin Hong Tang ◽  
Xia Xiao ◽  
Tian Zhe Zhang ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Catalytic Effect ◽  
Hydrogen Generation ◽  
Generation Rate ◽  
Hydrogen Yield ◽  
High Hydrogen ◽  
Composition Design ◽  
Naoh Solution ◽  
Al Powder ◽  
Hydrolysis Of

Hydrolysis of Al and NaBH4 for hydrogen generation has obtained considerable attention as a portable hydrogen source system. In this paper, we report a new combined hydrogen generation from Al powder and alkaline NaBH4 solution activated by NiCl2 additive. The system is characterized as the followed features: the interaction of Al/NaBH4 hydrolysis, catalytic effect of Ni2B for Al and NaBH4, Al hydrolysis stimulated by NaOH solution. The effects which affect the hydrogen generation performance of the system were studied. The results showed that a favorable combination of high hydrogen yield and high hydrogen generation rate might be obtained via the optimized composition design. Therefore, the system may be developed as a portable hydrogen source system.

scholarly journals Catalytic effect of TMCmHm  compounds on the reaction rate of  " Hydrazin - Oxygen "fuel cell  "TM = Cr, Sc, Ti, V and m= 4 or 5" A DFT Study ​

2021 ◽  
Author(s):  
Zohreh Mohammadi Ahmad Mahmodi ◽  
Mehran Aghaie ◽  
Maziar Noei ◽  
Hossein Aghaie
Keyword(s):  
Fuel Cell ◽  
Molecular Orbital ◽  
Density Functional ◽  
Reaction Rate ◽  
Chemical Potential ◽  
Organometallic Compounds ◽  
Basis Set ◽  
Optimal Structure ◽  
Chemical Hardness ◽  
Oxygen Fuel

Abstract Platinum and similar metals are suitable catalysts in response to fuel cells, however, because of being costly, their use is limited. So in this study, the catalytic efficiency of some organometallic compounds with the general formula TMCmHm on the reaction rate of "Hydrazine- Oxygen "fuel cell was studied via density Functional Theory (DFT). To perform the respect calculations, the PW91 method and 6-31 G(d) basis set were used. Bonds’ length of O=O and N-N increased in response to their adsorption onto TMCmHm and theoretical study of N2H4-O2 fuel cell the partial transfer of negative charge from organometallic compounds to their π * orbitals. Bond length of O=O increased by 24% due to its adsorption on ScC5H5 and N-N on ScC5H5 increased by 11%. The optimal structure of each studied organometallic compound was plotted by performing natural bond orbital calculations (NBO). The energy of the highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO) were calculated. Besides, , the gap energies (Eg), chemical hardness (ɳ), chemical potential (µ), and electrophilicity (ω) were calculated in each case. Then, the optimal structure of O2/TMCmHm and N2H4/ TMCmHm pairs was plotted; the adsorption energy of O2 and N2H4 on each of TMCmHm was evaluated. The kinetic adsorption of O2 and N2H4 on the Sc C5H5 compound was investigated by the 6-31 G * method. The potential energy of O2/TMCmHm and N2H4/ TMCmHm pairs in the initial and final position and the transient state were estimated, and the respect kinetic parameters were calculated.

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