scholarly journals Inorganic molecule (O2, NO) adsorption on nitrogen- and phosphorus-doped MoS2 monolayer using first principle calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38656-38666 ◽  
Author(s):  
Hafiz Ghulam Abbas ◽  
Tekalign Terfa Debela ◽  
Sajjad Hussain ◽  
Iftikhar Hussain
Keyword(s):  
Systematic Study ◽  
First Principle ◽  
No Adsorption ◽  
Nitrogen And Phosphorus ◽  
Inorganic Molecule ◽  
First Principle Calculations ◽  
Mos2 Monolayer ◽  
Adsorption Behaviors ◽  
Gas Molecules ◽  
Phosphorus Doped

We performed a systematic study of the adsorption behaviors of O2 and NO gas molecules on pristine MoS2, N-doped, and P-doped MoS2 monolayers via first principle calculations.

scholarly journals Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

Coatings ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 395 ◽  
Author(s):  
Junlei Sun ◽  
Shixuan Hui ◽  
Pingan Liu ◽  
Ruochen Sun ◽  
Mengjun Wang
Keyword(s):  
Molecular Dynamic ◽  
Md Simulations ◽  
First Principle ◽  
Sphere Model ◽  
Dynamic Simulations ◽  
First Principle Calculations ◽  
Binding Force ◽  
Adsorption Behaviors ◽  
Single Sphere ◽  
To Come

The mechanism of coating effects between ether molecules and iron (Fe) nanoparticles was generally estimated using first-principle calculations and molecular dynamic (MD) simulations coupling with Fe (110) crystal layers and sphere models. In the present work, the optimized adsorption site and its energy were confirmed. The single sphere model in MD simulations was studied for typical adsorption behaviors, and the double sphere model was built to be more focused on the gap impact between two particles. In those obtained results, it is demonstrated that ether molecules were prone to be adsorbed on the long bridge site of the Fe (110) crystal while comparing with other potential sites. Although the coating was not completely uniform at early stages, the formation of ether layer ended up being equilibrated finally. Accompanied with charge transfer, those coated ether molecules exerted much binding force on the shell Fe atoms. Additionally, when free ether molecules were close to the gap between two nanoparticles, they were found to come under double adsorption effects. Although this effect might not be sufficient to keep them adsorbed, the movement of these ether molecules were hindered to some extent.

The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations

2014 ◽  
Vol 596 ◽  
pp. 92-97 ◽  
Author(s):  
Nannan Fu ◽  
Enling Li ◽  
Zhen Cui ◽  
Deming Ma ◽  
Wei Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principle ◽  
First Principle Calculations ◽  
Gan Nanowires ◽  
Phosphorus Doped

scholarly journals Toxic Gases on β12 Borophene: the Selective Adsorption

2020 ◽  
Vol 36 (2) ◽  
Author(s):  
Ta Thi Luong ◽  
Pham Trong Lam ◽  
Dinh Van An
Keyword(s):  
Selective Adsorption ◽  
Electronic Devices ◽  
First Principle ◽  
First Principle Calculations ◽  
Toxic Gases ◽  
Charge Analysis ◽  
Gas Molecules ◽  
Selective Adsorbent ◽  
And Diffusion ◽  
Bader Charge Analysis

Borophene, a new member of the 2D material family, was proven theoretically and empirically in many recent studies that it has a unique structure and promising properties applied in batteries and electronic devices. In this work, the adsorbability of β12 – borophene towards some main poisonous gases was investigated. Herein, first-principle calculations were employed to obtain the adsorption configurations, adsorption energy of CO, NO, CO2, NH3, and NO2 on b12 – borophene by using three van der Waals correlation functionals: revPBE-vdW, optPBE-vdW, and vdW-DF2. Also, the most stable configurations and diffusion possibilities of the gas molecules on the surface of b12 – borophene were determined visually by using Computational DFT-based Nanoscope. The nature of bonding and interaction between gas molecules and b12 – borophene were disclosed by using the density of states analysis and Bader charge analysis. Remarkably, borophene exhibits as a highly selective adsorbent when having great interactions with NOx gases outweigh the others.

Tunable donor and acceptor impurity states in a WSe2 monolayer by adsorption of common gas molecules

RSC Advances ◽  
2016 ◽  
Vol 6 (86) ◽  
pp. 82793-82800 ◽  
Author(s):  
Tianxing Wang ◽  
Rumeng Zhao ◽  
Xu Zhao ◽  
Yipeng An ◽  
Xianqi Dai ◽  
...  
Keyword(s):  
Gas Sensor ◽  
First Principle ◽  
Acceptor Impurity ◽  
Impurity States ◽  
First Principle Calculations ◽  
Donor And Acceptor ◽  
Gas Molecules

A gas sensor of common gas molecules, such as CO, H2O, NH3, O2, NO and NO2 on a WSe2 monolayer is investigated systematically by using first-principle calculations.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

Sensing Performance of SO₂, SO₃ and NO₂ Gas Molecules on 2D Pentagonal PdSe₂: A First-Principle Study

2021 ◽  
Vol 42 (4) ◽  
pp. 573-576
Author(s):  
Xinyan Xia ◽  
Shiying Guo ◽  
Lili Xu ◽  
Tingting Guo ◽  
Zhenhua Wu ◽  
...  
Keyword(s):  
First Principle ◽  
Gas Molecules ◽  
Sensing Performance
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