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Quantum chemical study on the sensing properties of Pt‐decorated BC 3 nanotube toward metronidazole drug
Author(s) -
Ma Tianxiao,
Jin Chao,
Aslanzadeh Saeed Amir
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26407
Subject(s) - adsorption , density functional theory , desorption , chemistry , nanotube , solvent , binding energy , quantum chemical , chemical engineering , materials science , nanotechnology , computational chemistry , molecule , organic chemistry , carbon nanotube , physics , nuclear physics , engineering
Despite the important role of metronidazole (MNO) in treating giardiasis and amoebiasis, its intake may cause mutagenic‐, genotoxic‐, and carcinogenic‐type side reactions, so proper sensors are essential for MNO detection. In this work, we studied, using the density functional theory (DFT) approach, MNO adsorption on a pristine and Pt‐decorated BC 3 nanotube (Pt@BCN) in order to assess their potential as drug‐sensing material. We showed that the pristine tube weakly adsorbed the MNO drug and cannot detect it. Next, we examined the most stable complexes for Pt decoration on the BNC, finding a more favorable binding energy (BE) for a Pt‐η 6 with B 2 C 4 hexagon. Several complexes were considered for MNO adsorption on the Pt@BCN. In the most stable complex, the MNO interacts with the Pt atom through the NO 2 group with a BE of −1.51 eV. The sensing response of BCN dramatically increased from 5.7 up to 415.2 by the Pt decoration. A short recovery time of 1.54 seconds was reached for the MNO desorption from the Pt@BCN surface. The water solvent reduces the BE of both MNO and sensing response of the Pt@BCN to −1.36 eV and 303.9, respectively. Our study proposes that a Pt@BCN could act as a promising sensor for MNO drug detection purposes.