Theoretical Investigation of Ti-Adsorbed Graphene for Hydrogen Storage Using the Ab-Initio Method
- Authors
- Park, Hong-Lae; Yoo, Dong Su; Yi, Sung-Chul; Chung, Yong-Chae
- Issue Date
- Jul-2011
- Publisher
- AMER SCIENTIFIC PUBLISHERS
- Keywords
- Hydrogen Storage; Graphene; Ti Adsorption; Density Functional Theory
- Citation
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.11, no.7, pp.6131 - 6135
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
- Volume
- 11
- Number
- 7
- Start Page
- 6131
- End Page
- 6135
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/168075
- DOI
- 10.1166/jnn.2011.4503
- ISSN
- 1533-4880
- Abstract
- Based on first-principles plane wave calculations, it was shown that boron substituted graphene with Ti metal atom adsorption can be used as a high capacity hydrogen storage material. Boron substitution in graphene enhances the Ti metal adsorption energy, which is much larger than that in the case of pure graphene, and than the Ti cohesive energy. The Ti metal atom can be well dispersed on boron-substituted graphene and can form a 2 x 2 pattern because the clustering of the Ti atoms is hindered by the repulsive Coulomb interaction between them. The H-2 adsorption behavior on Ti metal atoms was investigated, along with the H-2 bonding characteristics and the open-metal states of Ti. It was found that one Ti adatom dispersed on the double sides of graphene can absorb up to eight H-2 molecules, corresponding to a 7.9% hydrogen storage capacity. In addition, the adsorption behaviors of non-H-2 atoms like C and B were calculated to determine if Ti atoms can remain in an open-metal state in boron-substituted graphene.
- Files in This Item
-
Go to Link
- Appears in
Collections - 서울 공과대학 > 서울 신소재공학부 > 1. Journal Articles
- 서울 공과대학 > 서울 화학공학과 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/168075)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.