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Proceedings of the 7th National Conference on Functional Materials and Applications (FMA 2010 E-BOOK)

Changsha,China,10.16-10.18,2010

ISBN: 978-1-935068-41-9 Scientific Research Publishing, USA

E-Book 2313pp Pub. Date: October 2010

Category: Chemistry & Materials Science

Price: $360

Title: Study on the Absorption of CO and CO2 Molecules on the Divacancy Graphene Nanoribbons
Source: Proceedings of the 7th National Conference on Functional Materials and Applications (FMA 2010 E-BOOK) (pp 2266-2270)
Author(s): Sheng-lin Peng, School of Physics Science and Technology, Central South University, Changsha 410083, P. R. China
Fang-ping Ouyang, School of Physics Science and Technology, Central South University, Changsha 410083, P. R. China
Abstract: Abstract: Using a first-principles density-functional method, we study the geometry structure and electronic struture of divacancies defects in grapheme nanoribbons (GNRs) and discuss the absorption of CO and CO2 molecules on the perfect and divacancies defectes nanoribbons.The results show that 555-777divacancies defects are more stable than 585 divacancies defects from the energy; 555-777divacancies defects don’t greatly affected the eletronic structure of nanoribbons by analyzing energy band structure; CO can be more easily absorbed on 555-777 divacancy GNRs than the perfect one, while CO2 can’t be stably absorbed on the GNRs. Thus, defects GNRs might be used to design gas sensors devices.
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