2015
DOI: 10.1016/j.molstruc.2015.06.045
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Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study

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Cited by 7 publications
(3 citation statements)
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References 58 publications
(37 reference statements)
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“…The electron transfer mechanism was simulated via the density functional theory (DFT) + U method based on the generalized gradient corrected Perdew–Burke–Ernzerhof functional (GGA–PBE) using density functional theory (Castep, Materials studio, Accelrys, USA) [16]. The Coulomb and screened exchange parameters ( U , J ) were set to 5 and 1 eV, respectively [17]. The electron wave functions at each k -point were expanded [18].…”
Section: Methodsmentioning
confidence: 99%
“…The electron transfer mechanism was simulated via the density functional theory (DFT) + U method based on the generalized gradient corrected Perdew–Burke–Ernzerhof functional (GGA–PBE) using density functional theory (Castep, Materials studio, Accelrys, USA) [16]. The Coulomb and screened exchange parameters ( U , J ) were set to 5 and 1 eV, respectively [17]. The electron wave functions at each k -point were expanded [18].…”
Section: Methodsmentioning
confidence: 99%
“…45 • Catalytic combustion of natural gas (NG) or methane [46][47][48] • Reduction and control of emissions by catalytic converters in automotive exhausts of diesel vehicles 49,50 • Use as electrodes for solid oxide fuel batteries 51 • Use in a way to provide membrane properties 52 These application areas can be briefly seen in Table 2. Moreover, perovskites are commonly in use as superconductors, 54 in thermo electric devices, 55 as thick film resistors in nanoelectronics, 56 as highly sensitive photoswitches, 57 as dielectric resonators, 58 as thick film thermistors, 59 as polycrystalline organic and inorganic microwires, 60 for multilayer ceramic capacitors, 61 membrane as an electrochemical sensor for detection of amino acids, 62 as catalyst for lithium air batteries, 63 as ultrasonic transducers, 64 and for hydrogenation and hydrogenolysis of hydrocarbons (HC). 65 In the pioneering work of Voorhoeve et al 66 , referring to Meadowcraft, 67 cobalt mixed perovskite materials were used as electrode oxidation reducers, and at the same time, these could be used for the treatment of automobiles' exhaust gases.…”
Section: Perovskites and Applicationsmentioning
confidence: 99%
“…As interparticle distance to particle size ratio decreases, diffusion characteristic of the reaction alters from the spherical diffusion of isolated particles to planar diffusion [9]. This lead to diminished active area and catalysis activities [10][11] Electronic structure, specifically of bandgap energy of the perovskite oxide, also affects electrocatalytic activity. In general, narrow bandgap promotes electron transfer from bulk to surface of catalyst, which results in reduction of the activation energy for electrocatalytic activity [12].…”
Section: Introductionmentioning
confidence: 99%