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http://hdl.handle.net/10773/20005
Title: | Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study |
Author: | Bian, Liang Xu, Jin-Bao Song, Mian-Xin Dong, Fa-Qin Dong, Hai-Liang Shi, Fa-Nian Wang, Lei Ren, Wei |
Keywords: | BIFEO3 NANOPARTICLES MULTIFERROIC BIFEO3 MAGNETIC-PROPERTIES ROOM-TEMPERATURE ADSORPTION FILMS 1ST-PRINCIPLES TRANSITION DYNAMICS GLYCINE |
Issue Date: | 2015 |
Publisher: | ELSEVIER SCIENCE BV |
Abstract: | Perovskite bismuth ferrite-BFO (111) membranes, as a potential sensitive electrochemical sensor, are investigated for the detection of amino acids by molecular dynamics (MD) and density functional theory (DFT) techniques. For the detection mechanism of the ferromagnetic phase BFO (111) membrane, the cation bridge model indicates that there is a electronic signal amplification (0.01-0.09 V), due to the enhancement of Fe3+-COO- triple degeneracy orbit (t(2g)). It is an excellent detection sensitivity for various AAs that can be used to distinguish the surface charges. However, the Fe-d(7/2) momentum changes its orientation from upward to downward, on the anti-ferromagnetic phase BFO (111) membrane. The empty d(0) orbital degenerates to the O down arrow orbital that weakens the Fe-O electron transfer rate, weakening the electronic signal (0.005-0.05 V). (C) 2015 Elsevier B.V. All rights reserved. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/20005 |
DOI: | 10.1016/j.molstruc.2015.06.045 |
ISSN: | 0022-2860 |
Publisher Version: | 10.1016/j.molstruc.2015.06.045 |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
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Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids A simulation study_10.1016j.molstruc.2015.06.045.pdf | 2.4 MB | Adobe PDF |
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