Insights into the Interaction of Redox Active Organic Molecules and Solvents with the Pristine and Defective Graphene Surfaces from Density Functional Theory
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b10403
Abstract: A systematic study is reported on the interaction of two representative redox active organic molecules and two solvent molecules with pristine and defective graphene surfaces as a model of an electrode surface of a redox… read more here.
Keywords: graphene; defective graphene; active organic; pristine defective ... See more keywords
Adsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi2N4: Possible Application as Highly Sensitive and Reusable Gas Sensors
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DOI: 10.1021/acsomega.1c06860
Abstract: Inspired by the recent practical application of two-dimensional (2D) nanomaterials as gas sensors, catalysts, and materials for waste gas disposal, herein, the adsorption behaviors of environmental gas molecules, including NO, CO, O2, CO2, NO2, H2O,… read more here.
Keywords: gas; gas sensors; gas molecules; defective mosi2n4 ... See more keywords
Cluster Formation Effect of Water on Pristine and Defective MoS2 Monolayers
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DOI: 10.3390/nano13020229
Abstract: The structure and electronic properties of the molybdenum disulfide (MoS2) monolayer upon water cluster adsorption are studied using density functional theory and the optical properties are further analyzed with the Bethe–Salpeter equation (BSE). Our results… read more here.
Keywords: defective mos2; water; pristine defective; mos2 ... See more keywords