Stability and Electronic Properties of the Adsorption of Molecular Hydrogen on Metal-containing Single-walled Carbon Nanotubes
1
조회
0
다운로드
2
인용
0
참고문헌
키워드
초록
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CNxNT. The (Sc/4ND)10-CNxNT can store up to 50H2 molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions.
Abstract
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CNxNT. The (Sc/4ND)10-CNxNT can store up to 50H2 molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions.
참고문헌 (32)
- Ye, Y., , App. Phys. Lett, 74, pp.2307~ (2005)
- Sudan, P., , Carbon, 41, pp.2377~ (2003)
- Henwood, D., , Phys. Rev. B, 75, pp.245413~ (2007)
- Tibbetts, G. G., , Carbon, 39, pp.2291~ (2001)
- Mananghaya, M., , J. Mol. Liq (2015)
- Mananghaya, M., , J. Nanotechnol, 2012, pp.780815~ (2012)
- Terrones, M., , App. Phys. Lett, 75, pp.3932~ (1999)
- Czerw, R., , Nano Lett, 1, pp.457~ (2001)
- Terrones, M., , App. Phys. A, 74, pp.355~ (2002)
- Golberg, D., , App. Phys. A, 76, pp.499~ (2003)
- Villalpando-Páez, F., , Chem. Phys. Lett, 386, pp.137~ (2004)
- Suenaga, K., , Chem. Phys. Lett, 300, pp.695~ (1999)
- Lim, S. H., , Phys. Rev. B, 73, pp.045402~ (2006)
- Droppa, R., , Phys. Rev. B, 69, pp.045405~ (2004)
- Villalpando-Paez, F., , Chem. Phys. Lett, 424, pp.345~ (2006)
- Yu, S. S., , Nanotechnology, 18, pp.165702~ (2007)
- Qiao, L., , J. Chem. Phys, 126, pp.164702~ (2007)
- Park, N., , J. Am. Chem. Soc, 129, pp.8999~ (2007)
- Sun, Q., , J. Am. Chem. Soc, 129, pp.14582~ (2005)
- Mananghaya, M., , Int. J. Hydr. En, 40, pp.9352~ (2015)
- Delley, B., , J. Chem. Phys, 92, pp.508~ (1990)
- Perdew, J. P., , Phys. Rev. Lett, 77, pp.3865~ (1996)
- Monkhorst, H. J., , Phys Rev B, 13, pp.5188~ (1976)
- Choi, H. C., , App. Phys. Lett, 85, pp.5742~ (2004)
- Terrones, M., , Chem. Commun, 23, pp.2335~ (2000)
- Zhao, J., , Dia. Rel. Mat, 20, pp.36~ (2011)
- Michael Mananghaya, "Theoretical Investigation of Edge-modified Zigzag Graphene Nanoribbons by Scandium Metal with Pyridine-like Defects: A Potential Hydrogen Storage Material", Bulletin of the Korean Chemical Society, 35(1), pp.253~256 (2014), 대한화학회[DOI]
- Mananghaya, M., , J. Nanomater, 2012, pp.104891~ (2012)
- Michael R. Mananghaya, "Carbon Nanotubes Doped with Nitrogen, Pyridine-like Nitrogen Defects, and Transition Metal Atoms", 대한화학회지, 56(1), pp.34~46 (2012), 대한화학회
- Mananghaya, M., , J. Chem. Sci, 126, pp.1737~ (2014)
- Mananghaya, M., , J. Chem. Sci, 127, pp.751~ (2015)
- Michael Mananghaya, "Stability and Electronic Properties of the Adsorption of Molecular Hydrogen on Metal-containing Single-walled Carbon Nanotubes", 대한화학회지, 59(5), pp.429~433 (2015), 대한화학회[DOI]