Mechanisms of Na adsorption on graphene and graphene oxide: density functional theory approach

• 영문명: Mechanisms of Na adsorption on graphene and graphene oxide: density functional theory approach
• 발행기관: 한국탄소학회
• 저자명: Hye Sook Moon Ji Hye Lee Soonchul Kwon Il Tae Kim Seung Geol Lee
• 간행물 정보: 『Carbon Letters』제16권 제2호, 116~120쪽, 전체 5쪽
• 주제분류: 자연과학 > 자연과학일반
• 파일형태: PDF
• 발행일자: 2015.04.30

영문 초록

We investigated the adsorption of Na on graphene and graphene oxide, which are used as anode materials in sodium ion batteries, using density functional theory. The adsorption energy for Na on graphene was -0.507 eV at the hollow sites, implying that adsorption was favorable. In the case of graphene oxide, Na atoms were separately adsorbed on the epoxide and hydroxyl functional groups. The adsorption of Na on graphene oxide-epoxide (adsorption energy of -1.024 eV) was found to be stronger than the adsorption of Na on pristine graphene. However, the adsorption of Na on graphene oxide-hydroxyl resulted in the generation of NaOH as a by-product. Using density of states (DOS) calculations, we found that the DOS of the Na-adsorbed graphene was shifted down more than that of the Na-adsorbed graphene oxide-epoxide. In addition, the intensity of the DOS around the Fermi level for the Na-adsorbed graphene was higher than that for the Na-adsorbed graphene oxide-epoxide.

목차

1. Introduction

2. Experimental

3. Results and Discussion

4. Conclusions

Acknowledgements

References

키워드

sodium ion battery anode graphene graphene oxide density functional theory