Adsorption of CO, CO2 and NO2 onto nanographenes (NGs), anchored systems as NG−(ZnO)n n = 1-6: An ab initio molecular dynamics calculations
To assess the chemical interaction between different gases and functionalized semiconductor clusters, DFT (Density functional theory) simulations were performed.For this work the primary objective is to understand the behavior of nanographenes NGs →C (carbon atoms) functionalized with a cluster of z...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-12-01
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| Series: | Carbon Trends |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667056925001142 |
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