| 학회 | 한국고분자학회 |
| 학술대회 | 2004년 가을 (10/08 ~ 10/09, 경북대학교) |
| 권호 | 29권 2호, p.551 |
| 발표분야 | 복합재료 |
| 제목 | Hydrogen Storage on Alkali-Metal Doped Heteroatom Substituted CNTs : Computer Simulation using Density Functional Theory |
| 초록 | Carbon nanotubes (CNTs) have been considered as an excellent hydrogen adsorbent due to its chemical stability, low mass density, and abundant pore volume and so on... Hydrogen uptake of pure CNTs at room temperature, however, is not comparable to U.S. DOE target, 6.5wt%. So, many researchers have worked on modifications of CNTs in order to enhance hydrogen uptake, although any recognizable achievement yet has been achieved. With the aim of finding possible candidates for novel hydrogen adsorbent with high storage capacity, we calculated the hydrogen adsorption characteristics of heteroatom (B, N) substituted single-walled CNTs and alkali-metal-doped heteroatom-CNTs using density functional theory. |
| 저자 | 조정현, 박종래 |
| 소속 | 서울대 |
| 키워드 | hydrogen storage; density functional theory; heteroatom; alkali metal doping |
