Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces
In this paper, using the density functional theory (DFT) at the B3LYP/6-311++G (d, p) level of theory, the effectiveness and abilities of Mg12O12 doped with B, N, P and S as adsorbents: Mg12O11S, Mg12O11N, Mg12O11P, and Mg12O11B for HF gas was investigated using the frontier molecular orbital, natur...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-12-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022422000676 |