The Search for Hydrogen Stores on a Large Scale; A Straightforward and Automated Open Database Analysis as a First Sweep for Candidate Materials

Crystals

Joachim Breternitz²  Duncan H. Gregory¹ 

[1] WestCHEM, School of Chemistry, University of Glasgow, University Avenue, Glasgow, G12 8QQ, UK; E-Mail

关键词: hydrogen storage;    crystallography;    cif files;    structure;    hydrides;   

DOI  :  10.3390/cryst5040617

来源: mdpi

【 摘 要 】

The storage of hydrogen is considered as the bottleneck in the implementation of portable fuel cell power generating systems. The necessary experimental studies to discover and develop appropriate storage materials are always time-limited. We discuss herein the approach of an uncomplicated and accessible computationally based analysis of database knowledge towards the identification of promising storage systems. The open access policy of the Crystallography Open Database (COD) invites researchers to grasp the opportunity to formulate targeted analyses of crystalline solids, unfettered by material resources. We apply such an approach to the initial evaluation of potential solid-state hydrogen stores, although the method could potentially be transferred to other material analysis tasks.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.