Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations

Using density functional theory (DFT), we presented a theoretical investigation of CO and NO gas molecules adsorption on the Al-doped, P-doped and Si-doped MoS 2 monolayers. Our main focus is on the interactions between the dopants (Al, P and Si) and gas molecules. The properties of the adsorption s...

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Bibliographic Details
Published in:Adsorption : journal of the International Adsorption Society 2019-07, Vol.25 (5), p.1001-1017
Main Authors: Abbasi, Amirali, Abdelrasoul, Amira, Sardroodi, Jaber Jahanbin
Format: Article
Language:English
Subjects:
Adsorption
Aluminum
Charge density
Charge distribution
Chemistry
Chemistry and Materials Science
Covalent bonds
Density distribution
Density functional theory
Density of states
Electron density
Engineering Thermodynamics
Heat and Mass Transfer
Industrial Chemistry/Chemical Engineering
Mathematical analysis
Molybdenum disulfide
Monolayers
Nanosheets
Silicon
Surfaces and Interfaces
Thin Films
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Summary:Using density functional theory (DFT), we presented a theoretical investigation of CO and NO gas molecules adsorption on the Al-doped, P-doped and Si-doped MoS 2 monolayers. Our main focus is on the interactions between the dopants (Al, P and Si) and gas molecules. The properties of the adsorption system were analyzed in view of the density of states, electron density distribution, charge density differences and electronic band structures. Various orientations of CO and NO molecules were considered on the MoS 2 monolayer to search for the most stable configurations. The results suggest that the adsorption of gas molecules on the doped MoS 2 monolayers is more favorable in energy than that on the pristine monolayers. This means that the interaction between doped MoS 2 and gas molecules is stronger than that between pristine MoS 2 and gas molecules. Our calculations show shorter adsorption distance and higher adsorption energy for Al-doped and Si-doped monolayers than the P-doped and pristine ones. Charge density difference calculations show the charge accumulation between the interacting atoms, suggesting the formation of covalent bonds, as evidenced by the projected density of states of the interacting atoms. Our results confirm that Al-doped and Si-doped MoS 2 can be used as efficient and promising sensor materials for CO and NO detection in the environment.
ISSN:0929-5607
1572-8757
DOI:10.1007/s10450-019-00121-6