First-Principles Investigation of CH₄ Adsorption on a Singly and Doubly Decorated (8,0) Single Wall Carbon Nanotube With Palladium/Oxygen Species

First-Principles Investigation of CH₄ Adsorption on a Singly and Doubly Decorated (8,0) Single Wall Carbon Nanotube With Palladium/Oxygen Species

We employ dispersion-corrected density functional theory to study the adsorption of CH<sub>4</sub> molecule on a singly and doubly decorated (8,0) single wall carbon nanotube (CNT80) with palladium atom and oxygen molecule. The obtained optimized energies indicate that double decoration...

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Bibliographic Details
Main Authors: Zahra Karami Horastani, Fatemeh Karami Horestani, Saber Jamali Hajiani, Rosa Safaiee, Seyed Javad Hashemifar
Format: Article
Language:English
Published: IEEE 2021-01-01
Series:IEEE Access
Subjects:
Ambient oxygen molecule
density functional theory
methane
Pd decoration
single wall carbon nanotube
Online Access:https://ieeexplore.ieee.org/document/9522142/

Internet

https://ieeexplore.ieee.org/document/9522142/

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