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Title: Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage

Abstract

Reversible storage of hydrogen still remains one of the biggest challenges for widespread use of hydrogen as a fuel. Light metal hydrides have high hydrogen content but are typically too thermodynamically stable. Destabilization of metal hydrides is an effective way to improve their thermodynamics. First principles calculations have proven to be effective for screening potential destabilized reactions, but these calculations have previously been limited to examining approximations for reaction enthalpies. We have used density functional theory calculations to calculate the reaction free energy and van’t Hoff plots for a variety of potential destabilized metal hydride reactions. Our calculations suggest a multistage approach for efficiently screening new classes of metal hydrides prior to experimental studies.

Authors:
; ;
Publication Date:
Research Org.:
National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR
Sponsoring Org.:
USDOE - Office of Fossil Energy (FE)
OSTI Identifier:
937584
Report Number(s):
DOE/NETL-IR-2007-071; NETL-TPR-1561
Journal ID: ISSN 1932-7447; TRN: US200819%%268
DOE Contract Number:  
DE-FC36-05G015066
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry C; Journal Volume: 111; Journal Issue: 4
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; APPROXIMATIONS; FREE ENERGY; FUNCTIONALS; HYDRIDES; HYDROGEN; HYDROGEN STORAGE; STORAGE; THERMODYNAMICS; CHEMISORPTION; PENTACENE; SILICON; SORPTIVE PROPERTIES; MORPHOLOGY; ADSORPTION HEAT

Citation Formats

Alapati, S.V., Johnson, J.K., and Sholl, D.S. Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage. United States: N. p., 2007. Web. doi:10.1021/jp065117.
Alapati, S.V., Johnson, J.K., & Sholl, D.S. Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage. United States. doi:10.1021/jp065117.
Alapati, S.V., Johnson, J.K., and Sholl, D.S. Thu . "Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage". United States. doi:10.1021/jp065117.
@article{osti_937584,
title = {Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage},
author = {Alapati, S.V. and Johnson, J.K. and Sholl, D.S.},
abstractNote = {Reversible storage of hydrogen still remains one of the biggest challenges for widespread use of hydrogen as a fuel. Light metal hydrides have high hydrogen content but are typically too thermodynamically stable. Destabilization of metal hydrides is an effective way to improve their thermodynamics. First principles calculations have proven to be effective for screening potential destabilized reactions, but these calculations have previously been limited to examining approximations for reaction enthalpies. We have used density functional theory calculations to calculate the reaction free energy and van’t Hoff plots for a variety of potential destabilized metal hydride reactions. Our calculations suggest a multistage approach for efficiently screening new classes of metal hydrides prior to experimental studies.},
doi = {10.1021/jp065117},
journal = {Journal of Physical Chemistry C},
number = 4,
volume = 111,
place = {United States},
year = {Thu Feb 01 00:00:00 EST 2007},
month = {Thu Feb 01 00:00:00 EST 2007}
}