Mechanistic insight and first principle analysis of cation-inverted zinc ferrite nanostructure: A paradigm for ppb-level room temperature NOx sensor

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10481802" target="_blank" >RIV/00216208:11320/24:10481802 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=W_uq6Qcy10" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=W_uq6Qcy10</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cej.2024.151873" target="_blank" >10.1016/j.cej.2024.151873</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Mechanistic insight and first principle analysis of cation-inverted zinc ferrite nanostructure: A paradigm for ppb-level room temperature NOx sensor

Popis výsledku v původním jazyce

Herein, we adopted a new paradigm for developing a high-performance gas sensor by leveraging the mixed spinel ZnFe2O4 structure (mZFO) to enhance the adsorption of NOx molecules. Material characterization reveals the formation of the mZFO due to the cation inversion in lattice sites. The estimated value of the inversion degree is observed to shift from 0.78 to 0.39 with an increase in the calcination temperature. The mZFO nanoparticles calcined at 500 degrees C show exceptional sensing performance due to their suitable grain size (-2 times Debye length), neck diameter, and surface area. The sensing studies conducted at various NOx concentrations indicate that the sensor can detect ppb level of NOx with a detection limit of about 9 ppb at room temperature. The detailed sensing mechanism is elucidated based on the density functional theory calculations (DFT) and Bader charge analysis. The outstanding sensor performance is attributed to the formation of a mixed spinel structure, wherein the adsorption energy of NOx (--0.6 eV) in the presence of surface adsorbed oxygen is higher than that of the normal spinel structure (--0.1 eV). Furthermore, the sensor exhibited a fast response and recovery times (7 and 92 s at 800 ppb NO2), excellent stability, and selectivity. The practical suitability of the mZFO sensor was studied by analyzing the vehicle exhaust emissions. We strongly believe this work would pave a novel approach to developing a high-potential gas sensor by modifying the cation distributions in the spinel ferrites.

Název v anglickém jazyce

Mechanistic insight and first principle analysis of cation-inverted zinc ferrite nanostructure: A paradigm for ppb-level room temperature NOx sensor

Popis výsledku anglicky

Herein, we adopted a new paradigm for developing a high-performance gas sensor by leveraging the mixed spinel ZnFe2O4 structure (mZFO) to enhance the adsorption of NOx molecules. Material characterization reveals the formation of the mZFO due to the cation inversion in lattice sites. The estimated value of the inversion degree is observed to shift from 0.78 to 0.39 with an increase in the calcination temperature. The mZFO nanoparticles calcined at 500 degrees C show exceptional sensing performance due to their suitable grain size (-2 times Debye length), neck diameter, and surface area. The sensing studies conducted at various NOx concentrations indicate that the sensor can detect ppb level of NOx with a detection limit of about 9 ppb at room temperature. The detailed sensing mechanism is elucidated based on the density functional theory calculations (DFT) and Bader charge analysis. The outstanding sensor performance is attributed to the formation of a mixed spinel structure, wherein the adsorption energy of NOx (--0.6 eV) in the presence of surface adsorbed oxygen is higher than that of the normal spinel structure (--0.1 eV). Furthermore, the sensor exhibited a fast response and recovery times (7 and 92 s at 800 ppb NO2), excellent stability, and selectivity. The practical suitability of the mZFO sensor was studied by analyzing the vehicle exhaust emissions. We strongly believe this work would pave a novel approach to developing a high-potential gas sensor by modifying the cation distributions in the spinel ferrites.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Engineering Journal

ISSN

1385-8947

e-ISSN

1873-3212

Svazek periodika

490

Číslo periodika v rámci svazku

červen

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

13

Strana od-do

151873

Kód UT WoS článku

001239929700001

EID výsledku v databázi Scopus

2-s2.0-85192243314