A first-principles simulation of the metal borohydride ammonia borane complex (LiBH4)2(NH3BH3) and the decomposition reaction pathway for hydrogen storage

2019 ◽  
Vol 44 (36) ◽  
pp. 20121-20132 ◽  
Author(s):  
Qi Song ◽  
Qinfu Zhao ◽  
Zhenyi Jiang ◽  
Zhiyong Zhang ◽  
Haiyan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Reaction Pathway ◽  
Ammonia Borane ◽  
Decomposition Reaction

First-principles investigation of ammonia borane for hydrogen storage

2012 ◽  
Vol 86 (1) ◽  
pp. 015606 ◽  
Author(s):  
B Zhong ◽  
L Song ◽  
X X Huang ◽  
L Xia ◽  
G Wen
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Ammonia Borane

Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: A first-principles study

2011 ◽  
Vol 134 (21) ◽  
pp. 214501 ◽  
Author(s):  
Kiseok Chang ◽  
Eunja Kim ◽  
Philippe F. Weck ◽  
David Tománek
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Ammonia Borane ◽  
First Principles Study

Pristine B3CN4 monolayer for hydrogen storage: A first-principles approach

2021 ◽  
Vol 391 ◽  
pp. 127116
Author(s):  
Rezvan Rahimi ◽  
Mohammad Solimannejad ◽  
Ajay Chaudhari
Keyword(s):  
Hydrogen Storage ◽  
First Principles

scholarly journals A Study of K/Ti-co-doped NaAlH4 on Thermodynamic Tailoring, Surplus Hydrogen Amount and Metal Hydride Molar Volume

2021 ◽  
Author(s):  
Roland Hermann Pawelke
Keyword(s):  
Hydrogen Storage ◽  
Molar Volume ◽  
Metal Hydride ◽  
Chemical Potential ◽  
Reaction Pathway ◽  
Ideal Gas ◽  
Point Of View ◽  
Phase Point ◽  
Desorption Enthalpy ◽  
Co Doped

A remarkable finding of metal hydride hydrogen storage is that substituting 4 mol % sodium by potassium in 4 mol % Ti-doped NaAlH<sub>4</sub> raises the reversible hydrogen storage capacity from 3.3 % w/w H to 4.7 % w/w H. This increase by 42% is concomitant with a slightly lower desorption enthalpy: intriguingly enough, it is substantially more hydrogen capacity at slightly less desorption enthalpy. The general solution to that puzzle has been already derived from a gas phase point of view, taking advantage of the equilibrium nature of the matter, which thus comes in terms of an ideal gas chemical potential. However, it is also interesting to investigate for the flipside effect in the sorbent phase, affecting molar volume. This paper elucidates by the example of K/Ti-co-doped NaAlH<sub>4</sub> the relation of doping modifications to surplus hydrogen amount and hydride molar volume, defining the term “reaction pathway” in this context, yielding the according figures.<br>

Sign in / Sign up

Export Citation Format

Share Document