Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study
In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of Al- and Ga-doped on the sensing properties of...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Iranian Chemical Science and Technologies Association
2019-10-01
|
| Series: | Chemical Review and Letters |
| Subjects: | |
| Online Access: | http://www.chemrevlett.com/article_101113_cfa2925dd904c40285b0fb82a71e807d.pdf |