Investigating the adsorption mechanism of glycine in comparison with catechol on cristobalite surface using density functional theory for bio-adhesive materials

RSC Advances ◽  
2016 ◽  
Vol 6 (115) ◽  
pp. 114313-114319 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Younas Khan ◽  
Uzair Ahmad ◽  
Mohammad Adil Khan ◽  
Gul Rahman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
Simulation Study ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Functional Theory ◽  
Adhesive Materials

Amino acid proteins exist in Mussel's adhesive (mefp's) of which glycine has a significant amount. A density functional theory simulation study was performed in a belief that all the proteins in mefp's are responsible for the versatile adhesion.

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

scholarly journals Study on the adsorption mechanism of benzoylurea insecticides onto modified hyperbranched polysilicon materials

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28664-28673
Author(s):  
Chaoran Liu ◽  
Xiaodong Huang ◽  
Zilin Meng ◽  
Heng Qian ◽  
Xinya Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Functional Theory ◽  
Adsorption Studies ◽  
The Density Functional Theory ◽  
Benzoylurea Insecticides ◽  
End Group

Several hyperbranched polysilicon with different end group modifications were prepared, and the adsorption mechanism of benzoylureas onto the obtained materials were investigated based on the density functional theory and adsorption studies.

N2 and CO Desorption from Interaction between NO and Nitrogen-Containing Char

2013 ◽  
Vol 860-863 ◽  
pp. 985-988
Author(s):  
Xiu Xia Zhang ◽  
Zhi Jun Zhou ◽  
Jun Hu Zhou ◽  
Ke Fa Cen
Keyword(s):  
Density Functional Theory ◽  
Simulation Study ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Heterogeneous Reaction ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Exothermic Process ◽  
Axis Parallel ◽  
No Chemisorption

A comprehensive molecular simulation study on heterogeneous reaction mechanisms of NO with nitrogen-containing char is carried out using density functional theory. NO chemisorption and subsequent possible reaction pathways are proposed. Geometries of reactants, products, stable intermediates and transition states are optimized at B3LYP/6-31G(d) level. It is found that NO molecule chemisorption with its bond axis parallel to the edge line of nitrogen-containing char is a weakly exothermic process. The N-O bond in NO molecule tends to dissociate after chemisorption. N2 and CO are desorbed when NO molecules are chemisorbed with the formation of N-N bond. N2 desorption is exothermic, while CO desorption is endothermic. So we conclude that N2 is the dominant product from interaction between NO and nitrogen-containing char.

scholarly journals Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study

2016 ◽  
Vol 18 (47) ◽  
pp. 32007-32020 ◽  
Author(s):  
N. Y. Dzade ◽  
A. Roldan ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Interactions ◽  
Shape Modification ◽  
Functional Theory ◽  
Shape Modulation

The surface and shape modulation of mackinawite (FeS) nanoparticles by amino acid cysteine adsorption is investigated using a first-principles density functional theory calculations, corrected for dispersion-interactions (DFT-D2).

Understanding the adsorption mechanism of Ni(II) on graphene oxides by batch experiments and density functional theory studies

2016 ◽  
Vol 59 (4) ◽  
pp. 412-419 ◽  
Author(s):  
Yuantao Chen ◽  
Wei Zhang ◽  
Shubin Yang ◽  
Aatef Hobiny ◽  
Ahmed Alsaedi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Batch Experiments ◽  
Graphene Oxides ◽  
Functional Theory
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