A density functional theory study on the underwater adhesion of catechol onto a graphite surface

2021 ◽  
Author(s):  
Ramesh Kumar Chitumalla ◽  
Kiduk Kim ◽  
Xingfa Gao ◽  
Joonkyung Jang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Silica Surface ◽  
Graphite Surface ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Wet Adhesion ◽  
Underwater Adhesion ◽  
Dft Simulations ◽  
Periodic Dft

By employing periodic-DFT simulations, we unveil that the wet adhesion of mussels onto a hydrophobic graphite surface is significantly strong and is comparable with that on a hydrophilic silica surface.

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

Adsorption of catechol on a wet silica surface: density functional theory study

2011 ◽  
Vol 130 (2-3) ◽  
pp. 333-339 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Xingfa Gao ◽  
Shigeru Nagase ◽  
Joonkyung Jang
Keyword(s):  
Density Functional Theory ◽  
Surface Density ◽  
Density Functional ◽  
Silica Surface ◽  
Density Functional Theory Study ◽  
Functional Theory
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