Density Functional Theory (DFT) Studies of the adsorption of NO and CO on Mo-doped WSe2 Monolayer

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

ISPTC21_097

تاریخ نمایه سازی: 30 دی 1397

Abstract:

The great research attention is currently focused on two-dimensional (2D) nanomaterialsdue to their outstanding physical properties and diverse technological applications [1]. We havestudied the electronic properties of Mo-doped WSe2 system by density functional theorycalculations. We have examined the adsorption of some small molecules such as CO and NO onthe surface of WSe2. The results suggest different adsorption behaviors for NO and CO on thesurfaces of nanosheets [2]. The obtained results include the analyses of the electronic bandstructures, PDOS diagrams and charge transfers. We have perfumed density functional theory(DFT) on our calculations.

Keywords:

Molecular Simulation Laboratory (MSL) , Azarbaijan Shahid Madani University , Tabriz , Iran- Computational Nanomaterials Research Group (CNRG) , Azarbaijan Shahid Madani University , Tabriz , Iran- Department of Chemistry , Faclty of Basic Sciences , Azarbaijan Shahid Madani University , Tabriz , Iran

Authors

Nafiseh Karimi

Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran- Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University,Tabriz,Iran- Department of Chemistry,Faclty of Basic Sciences, Azarbaijan Shah

Amirali Abbasi

Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran- Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University,Tabriz,Iran- Department of Chemistry,Faclty of Basic Sciences, Azarbaijan Shah

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,Faclty of Basic Sciences, Azarbaijan Shah

Alireza Rastkar Ebrahimzadeh

Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran- Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University,Tabriz,Iran- Department of Chemistry,Faclty of Basic Sciences, Azarbaijan Shah