Adsorption of CO, CO2 and NO2 onto nanographenes (NGs), anchored systems as NG−(ZnO)n n = 1-6: An ab initio molecular dynamics calculations

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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Bibliographic Details
Main Authors: A. C. Piñón Reyes, M. Salazar Villanueva
Format: Article
Language:English
Published: Elsevier 2025-12-01
Series:Carbon Trends
Subjects:
DFT Simulation
Nanographenes
Molecular dynamics calculations
Semiconductor cluster
Online Access:http://www.sciencedirect.com/science/article/pii/S2667056925001142
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