Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study
authors Bian, L; Xu, JB; Song, MX; Dong, FQ; Dong, HL; Shi, FN; Wang, L; Ren, W
nationality International
journal JOURNAL OF MOLECULAR STRUCTURE
author keywords Bismuth ferrite; Amino acids; Density functional theory; Molecular dynamics
keywords BIFEO3 NANOPARTICLES; MULTIFERROIC BIFEO3; MAGNETIC-PROPERTIES; ROOM-TEMPERATURE; ADSORPTION; FILMS; 1ST-PRINCIPLES; TRANSITION; DYNAMICS; GLYCINE
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.
publisher ELSEVIER SCIENCE BV
issn 0022-2860
year published 2015
volume 1099
beginning page 1
ending page 9
digital object identifier (doi) 10.1016/j.molstruc.2015.06.045
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000360870400001
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