A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage media
SCIE
SCOPUS
- Title
- A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage media
- Authors
- Lee, SH; Jhi, SH
- Date Issued
- 2015-01
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- One serious problem encountered in hydrogen storage based on metal-decorated porous materials is the oxidation of metal atoms as it is irreversible due to strong oxygen-binding and blocks the adsorption of molecular hydrogen. We study the adsorption of molecular oxygen on graphyne decorated with alkali (AM) and alkali earth metals (AEM) using first-principles calculations. For comparison, we also calculate the adsorption characteristics of metal atoms and subsequent molecular oxygen in pristine and boron-doped graphene. We find that the binding energy of molecular oxygen on AM-graphyne complexes, especially Li-graphyne complex, is much smaller than that on AM in graphene or comparable to that in boron-doped graphene. We show that the binding strength of molecular oxygen is mainly affected by the center of empty p-or d-band of AM or AEM on adsorbents and by the work-function of metal-adsorbent complexes. We investigate the effect of biaxial tensile strain as a means of controlling the binding strength of molecular oxygen. (C) 2014 Elsevier Ltd. All rights reserved.
- Keywords
- TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MECHANICAL-PROPERTIES; MOLECULAR-DYNAMICS; ELECTRON-GAS; LITHIUM; CARBON
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/13906
- DOI
- 10.1016/J.CARBON.2014.09.074
- ISSN
- 0008-6223
- Article Type
- Article
- Citation
- CARBON, vol. 81, page. 418 - 425, 2015-01
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.