Sensing performance of boron nitride nanosheets to a toxic gas cyanogen chloride: Computational exploring
ABSTRACTThe adsorption of a toxic gas, cyanogen chloride (CNCl) on pristine, Al– and Si–doped BN nanosheet investigated using density functional theory (DFT). The adsorption energies of the most stable complexes of CNCl on pristine, Al– and Si–doped BN nanosheet are –19.96, –95.02 and –176.90 kj/mol...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2019-11-01
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| Series: | Chemical Review and Letters |
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| Online Access: | http://www.chemrevlett.com/article_101801_f6c3df8a7a14a367a86bf4a15031ed1a.pdf |