Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10436577" target="_blank" >RIV/00216208:11310/22:10436577 - isvavai.cz</a>

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=do9_ccn6I2" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=do9_ccn6I2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jhazmat.2021.126761" target="_blank" >10.1016/j.jhazmat.2021.126761</a>

Result language

angličtina

Original language name

Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases

Original language description

Carbon and its analogous nanomaterials are beneficial for toxic gas sensors since they are used to increase the electrochemically active surface region and improve the transmission of electrons. The present article addresses a detailed investigation on the potential of the monolayer PC3 compound as a possible sensor material for environmentally toxic nitrogen-containing gases (NCGs), namely NH3, NO, and NO2. The entire work is carried out under the frameworks of density functional theory, ab-initio molecular dynamics simulations, and non-equilibrium Green&apos;s function approaches. The monolayer-gas interactions are studied with the van der Waals dispersion correction. The stability of pristine monolayer PC3 is confirmed through dynamical, mechanical, and thermal analyses. The mobility and relaxation time of 2D PC3 sensor material with NCGs are obtained in the range of 10(1)-10(4) cm(2) V(-1) s(-1) and 10(1)-10(3) fs for armchair and zigzag directions, respectively. Out of six possible adsorption sites for toxic gases on the PC3 surface, the most prominent site is identified with the highest adsorption energy for all the NCGs. Considering the most stable configuration site of the NCGs, we have obtained relevant electronic properties by utilizing the band unfolding technique. The considerable adsorption energies are obtained for NO and NO2 compared to NH3. Although physisorption is observed for all the NCGs on the PC3 surface, NO2 is found to convert into NO and O at 5.05 ps (at 300 K) under molecular dynamics simulation. The maximum charge transfer (0.31e) and work function (5.17 eV) are observed for the NO2 gas molecule in the series. Along with the considerable adsorption energies for NO and NO2 gas molecules, their shorter recovery time (0.071 s and 0.037 s, respectively) from the PC3 surface also identifies 2D PC3 as a promising sensor material for those environmentally toxic gases. The experimental viability and actual implications for PC3 monolayer as NCGs sensor material are also confirmed by examining the humidity effect and transport properties with modeled sensor devices. The transport properties (I-V characteristics) reflect the significant sensitivity of PC3 monolayer toward NO and NO2 molecules. These results certainly confirm PC3 monolayer as a promising sensor material for NO and NO2 NCG molecules.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Journal of Hazardous Materials

ISSN

0304-3894

e-ISSN

1873-3336

Volume of the periodical

422

Issue of the periodical within the volume

January

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

15

Pages from-to

126761

UT code for WoS article

000696955100006

EID of the result in the Scopus database

2-s2.0-85112813869