Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene... Applied Surface Science 442 (2018) 368–381 Contents lists available at ScienceDirect Applied Surface Science journal homepage: www.elsevier.com/locate/apsusc Full Length Article Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO /Stanene heterostructures employing DFT calculations Amirali Abbasi , Jaber Jahanbin Sardroodi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran ar ti c l e i nf o ab stra ct Article history: Based on the density functional theory (DFT) calculations, we explored the sensing capabilities and elec- Received 28 December 2017 tronic structures of TiO /Stanene heterostructures as novel and highly efficient materials for detection of Revised 13 February 2018 toxic NO and O molecules in the environment. Studied gas molecules were positioned at different sites 2 3 Accepted 18 February 2018 and orientations towards the nanocomposite, and the adsorption process was examined based on the Available online 19 February 2018 most stable structures. We found that both of these molecules are chemically adsorbed on the TiO / Stanene heterostructures. The calculations of the adsorption energy indicate that the fivefold coordinated http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Precambrian Research Elsevier

Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

Loading next page...
 
/lp/elsevier/exploration-of-sensing-of-nitrogen-dioxide-and-ozone-molecules-using-Si13yefcJi
Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0301-9268
eISSN
1872-7433
D.O.I.
10.1016/j.apsusc.2018.02.183
Publisher site
See Article on Publisher Site

Abstract

Applied Surface Science 442 (2018) 368–381 Contents lists available at ScienceDirect Applied Surface Science journal homepage: www.elsevier.com/locate/apsusc Full Length Article Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO /Stanene heterostructures employing DFT calculations Amirali Abbasi , Jaber Jahanbin Sardroodi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran ar ti c l e i nf o ab stra ct Article history: Based on the density functional theory (DFT) calculations, we explored the sensing capabilities and elec- Received 28 December 2017 tronic structures of TiO /Stanene heterostructures as novel and highly efficient materials for detection of Revised 13 February 2018 toxic NO and O molecules in the environment. Studied gas molecules were positioned at different sites 2 3 Accepted 18 February 2018 and orientations towards the nanocomposite, and the adsorption process was examined based on the Available online 19 February 2018 most stable structures. We found that both of these molecules are chemically adsorbed on the TiO / Stanene heterostructures. The calculations of the adsorption energy indicate that the fivefold coordinated

Journal

Precambrian ResearchElsevier

Published: May 1, 2018

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve Freelancer

DeepDyve Pro

Price
FREE
$49/month

$360/year
Save searches from
Google Scholar,
PubMed
Create lists to
organize your research
Export lists, citations
Read DeepDyve articles
Abstract access only
Unlimited access to over
18 million full-text articles
Print
20 pages/month
PDF Discount
20% off