scholarly journals Theoretical study of the catalytic effect of TM-C4H4 and TM-C5H5 (TM = Cr, Ti, V, Sc) on the activation of O2 at the cathode and CH3OH at the anode in “CH3OH-O2” fuel cell via DFT computational method

2021 ◽  
pp. 103062
Author(s):  
Seyedeh Nasim Rahnama ◽  
Mehran Aghaie ◽  
Maziar Noei ◽  
Hossein Aghaie
Keyword(s):  
Fuel Cell ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Computational Method

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

scholarly journals On the Catalytic Effect of Water in the Intramolecular Diels–Alder Reaction of Quinone Systems: A Theoretical Study

Molecules ◽  
2012 ◽  
Vol 17 (11) ◽  
pp. 13687-13703 ◽  
Author(s):  
Jorge Soto-Delgado ◽  
Arie Aizman ◽  
Renato Contreras ◽  
Luis Domingo
Keyword(s):  
Catalytic Effect ◽  
Theoretical Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Effect Of Water ◽  
Diels Alder Reaction

scholarly journals A Theoretical Study on Photocatalytic Fuel Cell

2014 ◽  
Vol 61 ◽  
pp. 246-249 ◽  
Author(s):  
Hao Zhang ◽  
Jin Xuan ◽  
Hong Xu ◽  
Michael K.H. Leung ◽  
Huizhi Wang ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Theoretical Study ◽  
Photocatalytic Fuel Cell

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.

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