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Davood Farmanzadeh

Davood Farmanzadeh

Academic rank: Professor
ORCID:
Education: PhD.
ScopusId:
HIndex: 0/00
Faculty: Faculty of Chemistry
Address:
Phone: 01135302382

Research

Title
The adsorption behaviors of phenol on the surfaces of pristine and M-encapsulated B38 borofullerene
Type
Presentation
Keywords
Adsorption, Borofullerene, Density functional theory, Dissociation, Encapsulation.
Year
2019
Researchers Masoomeh Keyhanian ، Davood Farmanzadeh

Abstract

Density functional theory (DFT) calculations using PBE functional have been carried out to investigate the adsorption behaviors of phenol on the surfaces of pristine and M-encapsulated (M= Co and Ni) B38 borofullerene. According to the obtained results, phenol molecule can be adsorbed on pristine B38 with the adsorption energy -48.96 kJ mol-1. On the other hand, encapsulation of Co and Ni considerably increases the absolute adsorption energy values. Further investigations show that dissociation of hydrogen atom bonded to oxygen atom in OH group of phenol molecule can be the main reason of significant adsorption energy in encapsulated cages.