Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage
- Authors
- Lee, Sangho; Lee, Minho; Choi, Heechae; Yoo, Dong Su; Chung, Yong-Chae
- Issue Date
- Apr-2013
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- Hydrogen storage; N-doped graphene; Density functional theory; Ab initio
- Citation
- INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.38, no.11, pp.4611 - 4617
- Indexed
- SCIE
SCOPUS
- Journal Title
- INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Volume
- 38
- Number
- 11
- Start Page
- 4611
- End Page
- 4617
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/163119
- DOI
- 10.1016/j.ijhydene.2013.01.180
- ISSN
- 0360-3199
- Abstract
- As a candidate for hydrogen storage medium, Li decorated graphene with experimentally realizable nitrogen defects was investigated for geometric stability and hydrogen capacity using density functional theory (DFT) calculations. Among the three types of defective structures, it is expected that Li metal atoms are well dispersed on the graphene sheets with pyridinic and pyrrolic defects without clustering as the bond strength of Li on pyridinic and pyrrolic N-doped graphene layers is higher than the cohesive energy of the Li metal bulk. The two stable structures were found to exhibit hydrogen uptake ability up to three H-2 per Li atom. The binding energies of the hydrogen molecules for these structures were in the range of 0.12-0.20 eV/H-2. These results demonstrate that a Li/N-doped graphene system could be used as a hydrogen storage material.
- Files in This Item
-
Go to Link
- Appears in
Collections - 서울 공과대학 > 서울 신소재공학부 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/163119)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.