scholarly journals First-Principles Assessment of H2S and H2O Reaction Mechanisms and the Subsequent Hydrogen Absorption on the CeO2(111) Surface

2012 ◽  
Vol 116 (3) ◽  
pp. 2411-2424 ◽  
Author(s):  
Dario Marrocchelli ◽  
Bilge Yildiz
Keyword(s):  
First Principles ◽  
Reaction Mechanisms ◽  
Hydrogen Absorption

Kinetics of Hydrogen Absorption, Desorption And Permeation of Metals

CORROSION ◽  
1958 ◽  
Vol 14 (12) ◽  
pp. 34-38 ◽  
Author(s):  
T. G. OWE BERG
Keyword(s):  
Experimental Data ◽  
Reaction Mechanisms ◽  
Hydrogen Absorption ◽  
Hydrogen Gas ◽  
Acid Solutions ◽  
Dilute Acid ◽  
Energy Diffusion ◽  
Dissolved Hydrogen ◽  
Kinetics Of ◽  
Absorption Of Hydrogen

Abstract The reaction mechanisms for the absorption of hydrogen by metals from moist hydrogen gas and dilute acid solutions, for the desorption from metals of dissolved hydrogen in the presence of water and for hydrogen solubility and permeation under those conditions are discussed. Their kinetics are also given. Formulae are derived for rates and equilibria. These are compared with experimental data. The migration of H atoms in the metal is concluded to be associated with zero or nearly zero activation energy. Diffusion is rapid enough to maintain almost uniform distribution of H atoms in the metal during absorption and desorption under ordinary conditions. 3.8.4

Hydrogen generation by the reaction of H2O with Al2O3-based materials: a computational analysis

2015 ◽  
Vol 17 (10) ◽  
pp. 6834-6843 ◽  
Author(s):  
Yu-Huan Lu ◽  
Hsin-Tsung Chen
Keyword(s):  
First Principles ◽  
Reaction Mechanisms ◽  
Md Simulation ◽  
Computational Analysis ◽  
Hydrogen Generation

By combined DFT and first-principles MD simulation, we propose detailed reaction mechanisms for H2O splitting and hydrogen generation on Al2O3-based materials.

Discharge Reaction Mechanisms in Na/FeS2 Batteries: First-Principles Calculations

2015 ◽  
Vol 84 (12) ◽  
pp. 124709 ◽  
Author(s):  
Hiroyoshi Momida ◽  
Ayuko Kitajou ◽  
Shigeto Okada ◽  
Tomoki Yamashita ◽  
Tamio Oguchi
Keyword(s):  
First Principles ◽  
Reaction Mechanisms ◽  
First Principles Calculations ◽  
Discharge Reaction
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