Revealing the adsorption energy and interface characteristic of cellulose-graphene oxide composites by first-principles calculations

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.

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Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽

10.1039/c7ra08579f ◽

2017 ◽

Vol 7 (69) ◽

pp. 43521-43530 ◽

Cited By ~ 8

Author(s):

Qingxiao Zhou ◽

Weiwei Ju ◽

Xiangying Su ◽

Yongliang Yong ◽

Xiaohong Li ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Adsorption Energy ◽

Geometric Structure ◽

First Principles ◽

First Principles Calculations ◽

First Principles Study ◽

Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

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

Journal of Materials Chemistry C ◽

10.1039/c6tc04487e ◽

2017 ◽

Vol 5 (1) ◽

pp. 201-207 ◽

Cited By ~ 9

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.

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Grain Refining Behavior of Zr, Al2Y and Al4C3 Particles in Magnesium Alloys by the First-Principles Calculations

Materials Science Forum ◽

10.4028/www.scientific.net/msf.816.370 ◽

2015 ◽

Vol 816 ◽

pp. 370-374

Author(s):

Jun Ling Pan ◽

Qiu Ming Peng ◽

Jian Xin Guo ◽

Hui Li

Keyword(s):

Mechanical Properties ◽

Structural Optimization ◽

Magnesium Alloys ◽

Density Of States ◽

Adsorption Energy ◽

First Principles ◽

Adsorption Process ◽

Mg Alloys ◽

Grain Refining ◽

First Principles Calculations

Grain refining is one of the most important issues in the applications of Mg alloys, which directly determines mechanical properties and deformability. Therefore the understanding of grain refining mechanism during solidification will be benefit to develop new grain refiners. Herein refining role was elucidated by the first principles calculations based on adsorption behavior of a Mg atom on the closest-packed planes of grain refiners (Zr (001), Al2Y(311) and Al4C3(102)). Taking into account different sites, the site with the maximum adsorption energy value generally corresponded to the most possible location. The adsorption energy results show that the possible refining turn follows Al4C3(102)>Zr (001)>Al2Y(311). Meanwhile, the structural optimization confirmed that the Mg atom connected with two C atoms on the top of zig-zag plane of Al4C3(102), three Zr atoms at the hcp position on Zr (001), and two Y atoms and one Al atom at the bottom of zig-zag plane of Al2Y(311). The density of states revealed that the variation of d-orbital electrons of Mg atom became apparent during adsorption process. The values of Mulliken charges were 0.898 e in Al4C3(102), 0.410 e in Zr (001) and 0.245 e in Al2Y(311), respectively. This tendency agrees well with the previous experimental results. It indicates the adsorption energy on the closest-packed planes can be regarded as a prerequisite to select new grain refiners for Mg alloys in future.

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Density Functional Theory Study of the Adsorption of Metal Adatoms on Graphene

Materials Science Forum ◽

10.4028/www.scientific.net/msf.1016.1863 ◽

2021 ◽

Vol 1016 ◽

pp. 1863-1868

Author(s):

Norio Nunomura ◽

Jun Yamashita ◽

Satoshi Sunada

Keyword(s):

Density Functional Theory ◽

Adsorption Energy ◽

Copper Atom ◽

First Principles ◽

Density Functional ◽

Aluminum Atom ◽

First Principles Calculations ◽

Functional Theory ◽

Nanocarbon Materials ◽

The Difference

In this study, we investigated the influence of the interaction between graphene and other materials as a basis for controlling the electronic structure of nanocarbon materials. First-principles calculations based on density functional theory (DFT) were performed on the optimized structure, adsorption energies and electronic states when copper and aluminum atoms were placed on graphene. As a result, we found that copper and aluminum are stable at the bridge and the hollow site, respectively. It was found that the adsorption energy of aluminum atom on graphene is larger than that of copper atom. It is considered that the difference in adsorption energy is caused by the difference in the dominant electron orbitals of the copper atom and the aluminum atom.

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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 ◽

10.1039/c8ra05393f ◽

2018 ◽

Vol 8 (49) ◽

pp. 27725-27739 ◽

Cited By ~ 17

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.

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