Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - 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
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physics D - Applied Physics
ISSN
0022-3727
e-ISSN
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Volume of the periodical
51
Issue of the periodical within the volume
6
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
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UT code for WoS article
000423306200003
EID of the result in the Scopus database
2-s2.0-85040970421