scholarly journals Engineering Graphene Oxide/Water Interface from First Principles to Experiments for Electrostatic Protective Composites

Polymers ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 1596
Author(s):  
Luca Valentini ◽  
Silvia Bittolo Bon ◽  
Giacomo Giorgi
Keyword(s):  
Graphene Oxide ◽  
First Principles ◽  
Composite Fiber ◽  
Water Molecules ◽  
Liquid Droplets ◽  
First Principles Calculations ◽  
Voltage Output ◽  
Global Spread ◽  
Protective Fabrics ◽  
Airborne Viruses

From the global spread of COVID-19 we learned that SARS-CoV-2 virus can be transmitted via respiratory liquid droplets. In this study, we performed first-principles calculations suggesting that water molecules once in contact with the graphene oxide (GO) layer interact with its functional groups, therefore, developing an electric field induced by the heterostructure formation. Experiments on GO polymer composite film supports the theoretical findings, showing that the interaction with water aerosol generates a voltage output signal of up to −2 V. We then developed an electrostatic composite fiber by the coagulation method mixing GO with poly(methyl methacrylate) (PMMA). These findings could be used to design protective fabrics with antiviral activity against negatively charged spike proteins of airborne viruses.

Revealing the Mechanism of Graphene Oxide Reduction by Supercritical Ethanol with First-Principles Calculations

2019 ◽  
Vol 123 (14) ◽  
pp. 8932-8942
Author(s):  
Jin-Song Kim ◽  
Chol-Jun Yu ◽  
Kum-Chol Ri ◽  
Song-Hyok Choe ◽  
Jin-Chon Ri
Keyword(s):  
Graphene Oxide ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Reduction ◽  
Supercritical Ethanol

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

2017 ◽  
Vol 19 (45) ◽  
pp. 30740-30748 ◽  
Author(s):  
M. A. Belyanchikov ◽  
E. S. Zhukova ◽  
S. Tretiak ◽  
A. Zhugayevych ◽  
M. Dressel ◽  
...  
Keyword(s):  
Optical Spectroscopy ◽  
First Principles ◽  
Comprehensive Analysis ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Confined Water ◽  
Vibrational States

Using the DFT approach and optical spectroscopy, we provide a comprehensive analysis of IR excitation of water molecules confined in beryl nanopores.

Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

2017 ◽  
Vol 5 (1) ◽  
pp. 201-207 ◽  
Author(s):  
Mingye Yang ◽  
Lu Wang ◽  
Tingjun Hou ◽  
Youyong Li
Keyword(s):  
Graphene Oxide ◽  
Work Function ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Heterostructures

We investigated the structural stability and electronic properties of WS2 and graphene oxide (GO) heterostructures via first-principles calculations. It is found that the band gap and the work function of the WS2/GO heterostructures can be efficiently tuned by changing the oxygen functionals and its concentrations.

scholarly journals Aquaporin-like water transport in nanoporous crystalline layered carbon nitride

2020 ◽  
Vol 6 (39) ◽  
pp. eabb6011
Author(s):  
Fabrizia Foglia ◽  
Adam J. Clancy ◽  
Jasper Berry-Gair ◽  
Karolina Lisowska ◽  
Martin C. Wilding ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Carbon Nitride ◽  
Nanoporous Materials ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Hydrogen Bonding Interactions ◽  
Rapid Transport ◽  
Pass Through ◽  
Aquaporin Channels

Designing next-generation fuel cell and filtration devices requires the development of nanoporous materials that allow rapid and reversible uptake and directed transport of water molecules. Here, we combine neutron spectroscopy and first-principles calculations to demonstrate rapid transport of molecular H2O through nanometer-sized voids ordered within the layers of crystalline carbon nitride with a polytriazine imide structure. The transport mechanism involves a sequence of molecular orientation reversals directed by hydrogen-bonding interactions as the neutral molecules traverse the interlayer gap and pass through the intralayer voids that show similarities with the transport of water through transmembrane aquaporin channels in biological systems. The results suggest that nanoporous layered carbon nitrides can be useful for developing high-performance membranes.

scholarly journals Synthesis of multifunctional CuFe2O4–reduced graphene oxide nanocomposite: an efficient magnetically separable catalyst as well as high performance supercapacitor and first-principles calculations of its electronic structures

RSC Advances ◽  
2018 ◽  
Vol 8 (49) ◽  
pp. 27725-27739 ◽  
Author(s):  
Madhurya Chandel ◽  
Debabrata Moitra ◽  
Priyanka Makkar ◽  
Harshit Sinha ◽  
Harshdeep Singh Hora ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Reduced Graphene ◽  
Magnetically Separable Catalyst ◽  
Co Precipitation ◽  
Precipitation Reduction

Here, we report an ‘in situ’ co-precipitation reduction based synthetic methodology to prepare CuFe2O4 nanoparticle–reduced graphene oxide (CuFe2O4–RGO) nanocomposites.

Stability of graphene oxide phases from first-principles calculations

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
Lu Wang ◽  
Y. Y. Sun ◽  
Kyuho Lee ◽  
D. West ◽  
Z. F. Chen ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Phases
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