Features of Nitrogen Adsorption on Nonporous Carbon and Silica Surfaces in the Framework of Classical Density Functional Theory

Langmuir ◽  
2006 ◽  
Vol 22 (14) ◽  
pp. 6238-6244 ◽  
Author(s):  
E. A. Ustinov ◽  
D. D. Do ◽  
M. Jaroniec
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Adsorption ◽  
Functional Theory ◽  
Silica Surfaces

Adhesion of Organic Molecules on Silica Surfaces: A Density Functional Theory Study

2016 ◽  
Vol 121 (1) ◽  
pp. 392-401 ◽  
Author(s):  
Mathew E. McKenzie ◽  
Sushmit Goyal ◽  
Sung Hoon Lee ◽  
Hyun-Hang Park ◽  
Elizabeth Savoy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Silica Surfaces

scholarly journals Taguchi-Assisted Optimization Technique and Density Functional Theory for Green Synthesis of a Novel Cu-MOF Derived From Caffeic Acid and Its Anticancerious Activities

2021 ◽  
Vol 9 ◽  
Author(s):  
Malihe Zeraati ◽  
Ali Mohammadi ◽  
Somayeh Vafaei ◽  
Narendra Pal Singh Chauhan ◽  
Ghasem Sargazi
Keyword(s):  
Density Functional Theory ◽  
Caffeic Acid ◽  
Density Functional ◽  
Energy Levels ◽  
Optimization Technique ◽  
Nitrogen Adsorption ◽  
High Porosity ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Sem Analyses

In this paper, we have reported an innovative greener method for developing copper-metal organic frameworks (Cu-MOFs) using caffeic acid (CA) as a linker extracted from Satureja hortensis using ultrasonic bath. The density functional theory is used to discuss the Cu-MOF-binding reaction mechanism. In order to achieve a discrepancy between the energy levels of the interactive precursor orbitals, the molecules have been optimized using the B3LYP/6–31G method. The Taguchi method was used to optimize the key parameters for the synthesis of Cu-MOF. FT-IR, XRD, nitrogen adsorption, and SEM analyses are used to characterize it. The adsorption/desorption and SEM analyses suggested that Cu-MOF has a larger surface area of 284.94 m2/g with high porosity. Cu-MOF has shown anticancer activities against the human breast cancer (MDA-MB-468) cell lines, and it could be a potent candidate for clinical applications.

Density Functional Theory Study of Catechol Adhesion on Silica Surfaces

2010 ◽  
Vol 114 (48) ◽  
pp. 20793-20800 ◽  
Author(s):  
Shabeer A. Mian ◽  
Leton C. Saha ◽  
Joonkyung Jang ◽  
Lu Wang ◽  
Xingfa Gao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Silica Surfaces

scholarly journals The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa onα- and β-Cristobalite Silica Using Density Functional Theory

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Younas Khan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basic Mechanism ◽  
Dispersion Energy ◽  
Marine Mussel ◽  
Functional Theory ◽  
Adhesion Mechanism ◽  
Silica Surfaces ◽  
Marine Mussels ◽  
Mussel Foot Protein

Marine mussels strongly adhere to various surfaces and endure their attachment under a variety of conditions. In order to understand the basic mechanism involved, we study the adsorption of L-dopa molecule on hydrophilic geminal and terminal isolated silanols of silica (001) surface. High content of modified amino acid L-dopa is found in the glue-like material secreted by the mussels through which it sticks to various surfaces under water. To understand the adsorption behavior, we have made use of periodic Density Functional Theory (DFT) study. The L-dopa molecule adheres to silica surfaces terminated with geminal and terminal silanols via its catechol part. In both cases, the adhesion is achieved through the formation of 4 H-bonds. A binding energy of 29.48 and 31.67 kcal/mol has been estimated, after the inclusion of dispersion energy, for geminal and terminal silanols of silica, respectively. These results suggest a relatively stronger adhesion of dopa molecule for surface with terminal isolated silanols.

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