Density Functional Theory Calculations of the Effect of Oxygenated Functionals on Activated Carbon towards Cresol Adsorption

Density Functional Theory Calculations of the Effect of Oxygenated Functionals on Activated Carbon towards Cresol Adsorption

The mechanism of adsorption of <i>p</i>-cresol over activated carbon adsorbent and the specific role of oxygen functional groups on cresol adsorption were studied using density functional theory (DFT) calculations. All the energy calculations and geometry optimization pertaining to DFT c...

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Bibliographic Details
Main Authors: Aola Supong, Upasana Bora Sinha, Dipak Sinha
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Surfaces
Subjects:
activated carbon
DFT
cresol
Online Access:https://www.mdpi.com/2571-9637/5/2/20

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