Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

Adsorption amplitude of the aluminum phosphide (Al12P12) nanocage toward the 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al12P12 complex in various configurations was elucidated by means of adsorption...

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Bibliographic Details
Main Authors: Al-shimaa S.M. Rady, Nayra A.M. Moussa, Lamiaa A. Mohamed, Peter A. Sidhom, Shaban R.M. Sayed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib, Mahmoud A.A. Ibrahim
Format: Article
Language:English
Published: Elsevier 2023-08-01
Series:Heliyon
Subjects:
Mercaptopyridine
Aluminum phosphide nanocage
DFT calculations
SAPT
Thermodynamic parameters
Online Access:http://www.sciencedirect.com/science/article/pii/S240584402305898X

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http://www.sciencedirect.com/science/article/pii/S240584402305898X

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