Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study

Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study

Volatile organic compounds (VOCs) are in the vapor state in the atmosphere and are considered pollutants. Density functional theory (DFT) calculations with the wb97xd exchange correlation functional and the 6-311+G(d,p) basis set are carried out to explore the potential possibility of palladium-dope...

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Bibliographic Details
Main Authors: Mehdi Yoosefian, Elaheh Ayoubi, Leonard Ionut Atanase
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:Nanomaterials
Subjects:
single-walled carbon nanotube
palladium
adsorption
acetonitrile
styrene
perchloroethylene
Online Access:https://www.mdpi.com/2079-4991/12/15/2572

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