First-principles structure prediction of dual cation ammine borohydrides: LiMg(BH4)3(NH3)x

Yusuf Kişlak, Adem Tekin*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Citation (Scopus)

Abstract

On-board hydrogen storage for transportation applications continues to be one of the most technically challenging barriers to the widespread commercialization of hydrogen-fueled vehicles. In addition, hydrogen storage is also required for off-board purposes such as stationary power generation and hydrogen delivery and refueling infrastructure. After decades of extensive exploration, research into hydrogen storage materials based on metal borohydrides has become a highly active and exciting area owing to the high theoretical hydrogen capacities of these materials. However, they are thermodynamically too stable and therefore a very high temperature is required for their decomposition. This temperature can be lowered to the tolerable levels by the addition of ammonia and the resulting material is called as Ammine Metal Borohydrides (AMBs). In this study, we aim to search the ground state crystal structures of LiMg(BH4)3(NH3)x [1] with x = 2, 3, 4 using CrystAl Structure Prediction via Simulated Annealing (CASPESA) method. This approach was successfully located the experimentally determined structure of LiMg(BH4)3(NH3)2 [1] and other interesting local minima. For x = 3 and 4 cases, our methodology also resulted new crystal phases.

Original languageEnglish
Title of host publicationInternational Congress on Energy Efficiency and Energy Related Materials, ENEFM 2013, Proceedings
EditorsAhmet Yavuz Oral, Zehra Banu Bahsi, Mehmet Ozer
PublisherSpringer Science and Business Media, LLC
Pages457-462
Number of pages6
ISBN (Electronic)9783319055206
DOIs
Publication statusPublished - 2014
Event1st International Congress on Energy Efficiency and Energy Related Materials, ENEFM 2013 - Antalya, Turkey
Duration: 9 Oct 201312 Oct 2013

Publication series

NameSpringer Proceedings in Physics
Volume155
ISSN (Print)0930-8989
ISSN (Electronic)1867-4941

Conference

Conference1st International Congress on Energy Efficiency and Energy Related Materials, ENEFM 2013
Country/TerritoryTurkey
CityAntalya
Period9/10/1312/10/13

Bibliographical note

Publisher Copyright:
© Springer International Publishing Switzerland 2014.

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