Quantum simulation of the adsorption of toxic gases on the surface of borophene
2D materials have attracted significant research interest due to their excellent characteristics. Borophene, a new member of the 2D material family, was proven that it has a unique structure and promising properties by both empirical and theoretical studies. In this study, the adsorption configur...
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| Format: | Theses |
| Language: | English |
| Published: |
2020
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| Subjects: | |
| Online Access: | http://repository.vnu.edu.vn/handle/VNU_123/70393 |
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| Institution: | Vietnam National University, Hanoi |
| Language: | English |
| Summary: | 2D materials have attracted significant research interest due to their excellent
characteristics. Borophene, a new member of the 2D material family, was proven
that it has a unique structure and promising properties by both empirical and
theoretical studies. In this study, the adsorption configuration, adsorption energy of
toxic gas molecules (CO, NO, CO2, NH3, and NO2) on 12 – borophene was
investigated by first – principle calculations using three van der Waals correlation
functionals: revPBE-vdW, optPBE-vdW, and vdW-DF2. The most stable
configurations and diffusion possibilities of the gas molecules on the 12 –
borophene surface were determined visually by using Computational DFT-based
Nanoscope [10]. The nature of bonding and interaction between gas molecules and
12 – borophene are also disclosed by using the density of states analysis and Bader
charge analysis. The obtained results are not only considerable for understanding
gas molecules on borophene but also useful for technological applications of
borophene in very near future |
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