Browsing Mathematics, Statistics & Physics by Subject "DFT"
Now showing items 1-6 of 6
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DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2
( Elsevier , 2022 , Article)Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 ... -
The effect of doping MoSe2 by clusters of noble metals on its adsorption for NH3
( Elsevier , 2022 , Article)The development of industrial activities is associated with negative impacts on the quality of the environment including emission of hazardous gases. Therefore, it is critical to produce sensitive and selective gas detectors ... -
Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study
( Elsevier , 2022 , Article)A new class of nanotubes formed by rolling boron nitride (BN) and boron carbonitride (BC2N) sheets in the form of T-graphene is suggested in this work. The structural and electronic properties of these nanotubes, named ... -
First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide
( Elsevier , 2020 , Article)Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used ... -
Investigation of NH3 adsorption on noble metal modified MoSe2
( Elsevier , 2022 , Article)Gas pollutants represent hazard for the quality of the ambient environment, thus, the development of sensitive and selective gas sensors is essential to monitor and maintain its decent quality. The adsorption of NH3 gas ... -
Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study
( Elsevier , 2021 , Article)In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, ...