Adsorption of chemical species onto nanographenes, pristine coronene and anchored systems as coronene−(TiO2)n n=1–4: Insights from ab initio molecular dynamics calculations

Adsorption of chemical species onto nanographenes, pristine coronene and anchored systems as coronene−(TiO2)n n=1–4: Insights from ab initio molecular dynamics calculations

DFT (Density Functional Theory) calculations were carried out to evaluate the chemical interaction of CO (carbon monoxide) and NO (nitrogen monoxide) molecules onto nanographenes (NGs) n = 1–6 units; thus, for this range adsorption process is exhibited, excepting for n = 5 desorption is favored. On...

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Bibliographic Details
Main Authors: A.C. Piñón Reyes, Mohammad Fereidooni, C.V. Paz, Gustavo M. Minquiz, M. Salazar Villanueva
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
DFT calculations
Electronic and optic properties
Clusters
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022424000173

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