Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface
作者： Preeti Singla , Sonal Singhal , Neetu Goel
DOI: 10.1016/J.APSUSC.2013.07.038
关键词:
摘要: … The density of states, natural bond orbital analysis and frontier orbital pictures provide … after NO 2 adsorption. The DFT calculations show that NO 2 adsorption introduces new impurity …
harvard.edu
cheric.org
elsevier.com参考文章(40)
Sheng Li, Semiconductor Physical Electronics ,(2006)
X Blase, A Rubio, S. G Louie, M. L Cohen, Stability and Band Gap Constancy of Boron Nitride Nanotubes EPL. ,vol. 28, pp. 335- 340 ,(1994) , 10.1209/0295-5075/28/5/007
Mohammad T. Baei, F. Kaveh, P. Torabi, S. Zahra Sayyad- Alangi, Adsorption Properties of Oxygen on H-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory E-journal of Chemistry. ,vol. 8, pp. 609- 614 ,(2011) , 10.1155/2011/912894
D.T Wickham, Barbara A Banse, Bruce E Koel, Adsorption of nitrogen dioxide and nitric oxide on Pd(lll) Surface Science. ,vol. 243, pp. 83- 95 ,(1991) , 10.1016/0039-6028(91)90347-U
Kathleen C. Taylor, Nitric oxide catalysis in automotive exhaust systems Catalysis Reviews-science and Engineering. ,vol. 35, pp. 457- 481 ,(1993) , 10.1080/01614949308013915
Y. Sadaoka, T. A. Jones, G. S. Revell, W. G�pel, Effects of morphology on NO2 detection in air at room temperature with phthalocyanine thin films Journal of Materials Science. ,vol. 25, pp. 5257- 5268 ,(1990) , 10.1007/BF00580159
Qi Dong, Xi Mao Li, Wei Quan Tian, Xu-Ri Huang, Chia-Chung Sun, Theoretical studies on the adsorption of small molecules on Pt-doped BN nanotubes Journal of Molecular Structure-theochem. ,vol. 948, pp. 83- 92 ,(2010) , 10.1016/J.THEOCHEM.2010.02.024
Takeo Oku, Masaki Kuno, Synthesis, argon/hydrogen storage and magnetic properties of boron nitride nanotubes and nanocapsules Diamond and Related Materials. ,vol. 12, pp. 840- 845 ,(2003) , 10.1016/S0925-9635(02)00326-6
Weixin Huang, Zhiquan Jiang, Jian Jiao, Dali Tan, Runsheng Zhai, Xinhe Bao, Decomposition of NO2 on Pt(110): formation of a new oxygen adsorption state Surface Science. ,vol. 506, ,(2002) , 10.1016/S0039-6028(02)01381-X
Mohammad T Baei, Ali Reza Soltani, Ali Varasteh Moradi, E Tazikeh Lemeski, None, Adsorption properties of N2O on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: A computational study Computational and Theoretical Chemistry. ,vol. 970, pp. 30- 35 ,(2011) , 10.1016/J.COMPTC.2011.05.021