Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10391726" target="_blank" >RIV/00216208:11310/18:10391726 - isvavai.cz</a>
Výsledek na webu
<a href="https://doi.org/10.1088/1361-6463/aaa3b3" target="_blank" >https://doi.org/10.1088/1361-6463/aaa3b3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1361-6463/aaa3b3" target="_blank" >10.1088/1361-6463/aaa3b3</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study
Popis výsledku v původním jazyce
As one of the prominent applications in intelligent systems, gas sensing technology has attracted great interest in both industry and academia. In the current study, the pristine graphyne (GY) without and with a single Mn atom is investigated to detect the gas molecules (CO, CH4, CO2, NH3, NO and O-2). The pristine GY is promising to detect O-2 molecules because of its chemical adsorption on GY with large electron transfer. The great stability of the Mn/GY is found, and the Mn atom prefers to anchor at the alkyne ring as a single atom. Upon single Mn atom anchoring, the sensitivity and selectivity of GY based gas sensors is significantly improved for various molecules, except CH4. The recovery time of the Mn/GY after detecting the gas molecules may help to appraise the detection efficiency for the Mn/GY. The current study will help to understand the mechanism of detecting the gas molecules, and extend the potentially fascinating applications of GY-based materials.
Název v anglickém jazyce
Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study
Popis výsledku anglicky
As one of the prominent applications in intelligent systems, gas sensing technology has attracted great interest in both industry and academia. In the current study, the pristine graphyne (GY) without and with a single Mn atom is investigated to detect the gas molecules (CO, CH4, CO2, NH3, NO and O-2). The pristine GY is promising to detect O-2 molecules because of its chemical adsorption on GY with large electron transfer. The great stability of the Mn/GY is found, and the Mn atom prefers to anchor at the alkyne ring as a single atom. Upon single Mn atom anchoring, the sensitivity and selectivity of GY based gas sensors is significantly improved for various molecules, except CH4. The recovery time of the Mn/GY after detecting the gas molecules may help to appraise the detection efficiency for the Mn/GY. The current study will help to understand the mechanism of detecting the gas molecules, and extend the potentially fascinating applications of GY-based materials.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2018
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Physics D - Applied Physics
ISSN
0022-3727
e-ISSN
—
Svazek periodika
51
Číslo periodika v rámci svazku
6
Stát vydavatele periodika
GB - Spojené království Velké Británie a Severního Irska
Počet stran výsledku
9
Strana od-do
—
Kód UT WoS článku
000423306200003
EID výsledku v databázi Scopus
2-s2.0-85040970421