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