期刊
APPLIED SURFACE SCIENCE
卷 285, 期 -, 页码 350-356出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2013.08.061
关键词
Adsorption; CO2 molecule; Al-doped BNNT; Electronic properties
类别
资金
- National Natural Science Foundation of China [10974138, 11104190]
- Doctoral Education Fund of Education Ministry of China [20100181110086, 20111223070653]
The adsorption of carbon dioxides (CO2) is very important in environmental and industrial applications. The boron nitride nanotube (BNNT) with large surface and polarity may be a good candidate as CO2 capture. Unfortunately, the pristine BNNT is almost inert to the highly stable CO2. To renew technical applications of BNNT for CO2 adsorption, we explore the possibility of CO2 adsorption on various (n, 0) (n=6, 8, 10, 12 and 14) Al-doped BNNT by density functional theory (DFT) calculations. The results show that the Al-doped BNNT could be a potential CO2 adsorption material, and the CO2 adsorption energies are independent of BNNT diameters. Furthermore, the interactions between CO2 and exemplified (6, 0) Al-doped BNNT are investigated by density of states (DOS) and electron density. We found the interaction between CO2 and Al-B-BNNT is stronger than that of CO2 and Al-N-BNNT. The adsorption of CO2 can induce new density of state, as well as a local charge fluctuation due to more electron density redistribution on the atoms near CO2 molecule. (C) 2013 Elsevier B.V. All rights reserved.
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