Modeling Interfacial Interaction between Gas Molecules and Semiconductor Metal Oxides: A New View Angle on Gas Sensing
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202203594
Abstract: With the development of internet of things and artificial intelligence electronics, metal oxide semiconductor (MOS)‐based sensing materials have attracted increasing attention from both fundamental research and practical applications. MOS materials possess intrinsic physicochemical properties, tunable… read more here.
Keywords: gas sensing; gas; view angle; gas molecules ... See more keywords
DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2428-z
Abstract: AbstractA theoretical study about the interaction between small gas molecules (H2O, CO, CO2, NH3, and CH4) with graphene quantum dots (GQDs) was performed. To develop gas sensors with ultralow detection levels, the nature of the… read more here.
Keywords: graphene quantum; gas; dft study; small gas ... See more keywords
An Innovative Method for the Removal of Toxic SOx Molecules from Environment by TiO2/Stanene Nanocomposites: A First-Principles Study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Inorganic and Organometallic Polymers and Materials"
DOI: 10.1007/s10904-018-0832-9
Abstract: Based on the density functional theory calculations, we explored the sensing capabilities and electronic structures of TiO2/Stanene heterostructures as novel and highly efficient materials for detection of toxic SOx molecules in the environment. Studied gas… read more here.
Keywords: sox molecules; tio2 stanene; toxic sox; molecules environment ... See more keywords
Metal-doped graphitic carbon nitride (g-C3N4) as selective NO2 sensors: A first-principles study
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.06.034
Abstract: In this research, the potential application of metal-doped g-C3N4 as highly sensitive molecule sensors for NO2 detection was studied using density function theory (DFT) calculations. Various metal-doped (Ag-, Au-, Co-, Cr-, Cu-, Fe-, K-, Li-,… read more here.
Keywords: doped c3n4; density; gas molecules; metal doped ... See more keywords
Generated gas molecules-modified carbon nitride nanosheets with nitrogen vacancies and high efficient photocatalytic hydrogen evolution
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.11.175
Abstract: Abstract Reaction atmosphere of preparing g-C3N4 can affect the photocatalytic activity in the electronic structure and the separation efficiency of photo-induced charge carriers. However, in the process of preparing graphitic carbon nitride, it is still… read more here.
Keywords: c3n4; nitrogen vacancies; gas molecules; carbon nitride ... See more keywords
RETRACTED: Tuning the structural and electronic properties of Ag/Au embedded arsenene monolayers and investigation of their adsorption behaviors for various gas molecules
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144399
Abstract: Abstract Motivated by the large number of studies on nanoelectronic and optoelectronic applications of two-dimensional materials, we investigated the structural and electronic properties of Ag and Au-embedded arsenene monolayers, and then examined the interaction of… read more here.
Keywords: adsorption; embedded arsenene; structural electronic; gas ... See more keywords
RETRACTED: Theoretical investigation of the adsorption of gas molecules on WSe2 monolayers decorated with Pt, Au nanoclusters
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.145860
Abstract: Abstract In this research, we have performed fundamental density functional theory (DFT) computations to explore the structures and electronic properties of WSe2 monolayers decorated with Pt-Au nanoclusters and their adsorption behaviors towards gas molecules. Using… read more here.
Keywords: adsorption; decorated nanoclusters; gas; monolayers decorated ... See more keywords
Graphene-like BC6N nanosheets are potential candidates for detection of volatile organic compounds (VOCs) in human breath: A DFT study
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.147756
Abstract: Abstract In this work, we employ first-principles density functional theory calculations and nonequilibrium Green's function formalism to investigate the potential application of graphene-like borocarbonitride BC6N) for high-performance volatile organic compound (VOC) sensors used for human… read more here.
Keywords: breath; human breath; volatile organic; graphene like ... See more keywords
Theoretical study of the adsorption behaviors of gas molecules on the Au-functionalized MoS2 nanosheets: A search for highly efficient gas sensors
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112935
Abstract: Abstract Using the density functional theory calculations, we explored the electronic, and magnetic properties of Au and Pt adsorbed MoS2 systems. We examined the binding of some gas molecules (CO, CO2, NH3, NO, NO2, and… read more here.
Keywords: theoretical study; gas; adsorbed mos2; study adsorption ... See more keywords
The interaction of gas molecules with aluminum/silicone doped SnS2 nanosheets: A density functional theory investigation
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112946
Abstract: Abstract By performing the density functional theory simulations, we examined the interaction concerning some gas molecules and Al/Si doped S-Vacancy defective SnS2 nanosheets. Several adsorption positions were discussed. The results indicated that all the gas… read more here.
Keywords: density functional; gas; interaction; functional theory ... See more keywords
Improving the gas sensing performance of MoS2 nanosheets through silver adsorption: A theoretical study
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.113087
Abstract: Abstract By using first principles calculations, we studied the electronic, and structural properties of MoS2 monolayers adsorbed with Ag noble metals. In this regard, we have estimated the adsorption energies to further elaborate the stability… read more here.
Keywords: adsorption; mos2 nanosheets; gas; adsorbed mos2 ... See more keywords