scholarly journals Complex Hydrides Li<sub>2</sub>MH<sub>5</sub> (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties

2015 ◽  
Vol 3 (6) ◽  
pp. 58 ◽  
Author(s):  
Melkizedeck Hiiti Tsere ◽  
Tatiana P. Pogrebnaya ◽  
Alexander M. Pogrebnoi
Keyword(s):  
Thermodynamic Properties ◽  
Hydrogen Storage ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Complex Hydrides

scholarly journals Thermodynamic Database for Hydrogen Storage Materials

2010 ◽  
Vol 72 ◽  
pp. 213-218 ◽  
Author(s):  
Marcello Baricco ◽  
Mauro Palumbo ◽  
Eugenio Pinatel ◽  
Marta Corno ◽  
Piero Ugliengo
Keyword(s):  
Thermodynamic Properties ◽  
Hydrogen Storage ◽  
Thermodynamic Stability ◽  
Thermodynamic Database ◽  
Calphad Approach ◽  
Complex Hydrides ◽  
Crystal Code ◽  
Hydrogen Substitution ◽  
Synthesis Reactions ◽  
Energy Of Formation

In order to be used for applications, the thermodynamic stability of a candidate hydrogen storage material should be suitable for hydrogen sorption at room conditions. By mixing different hydrides, it is possible to promote the hydrogenation/dehydrogenation processes. On the other hand, small changes in composition allow a tailoring of thermodynamic stability of hydrides. Knowledge of thermodynamic stability of hydrides is thus fundamental to study the hydrogenation/dehydrogenation processes and useful to rationalize synthesis reactions and to suggest possible alternative reaction routes. The purpose of this work is to develop a consistent thermodynamic database for hydrogen storage systems by the CALPHAD approach. Experimental data have been collected from the literature. When experimental measurements were scarce or completely lacking, estimations of the energy of formation of hydrides have been obtained by ab initio calculations performed with the CRYSTAL code. Several systems of interest for hydrogen storage have been investigated, including metallic hydrides (M-H) and complex hydrides. The effect on thermodynamic properties of fluorine-to-hydrogen substitution in some simple hydrides is also considered. Calculated and experimental thermodynamic properties of various hydrides have been compared and a satisfactory agreement has been achieved.

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS

2009 ◽  
Vol 27 (4) ◽  
pp. 687-696 ◽  
Author(s):  
Guixiang WANG ◽  
Chunhong SHI ◽  
Xuedong GONG ◽  
Heming XIAO
Keyword(s):  
Thermodynamic Properties ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Derivatives Of

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS with –CH3, –N3, and –NF2 Groups

2013 ◽  
Vol 742 ◽  
pp. 202-208 ◽  
Author(s):  
Gui Xiang Wang ◽  
Xue Dong Gong ◽  
He Ming Xiao
Keyword(s):  
Thermodynamic Properties ◽  
Ir Spectra ◽  
Vibrational Spectra ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Vibrational Analysis ◽  
Experimental Results ◽  
Group Additivity ◽  
Good Group ◽  
Derivatives Of

The derivatives of HNS are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/ 6-31G* level. Their IR spectra are obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data are found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are respectively linearly related with the number of methyl, azido and difluoramino groups as well as the temperature, obviously showing good group additivity.

Sign in / Sign up

Export Citation Format

Share Document