Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction

2016 ◽  
Vol 18 (7) ◽  
pp. 5597-5604 ◽  
Author(s):  
Preeti Singla ◽  
Mohd Riyaz ◽  
Sonal Singhal ◽  
Neetu Goel
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Aqueous Phase ◽  
Theoretical Study ◽  
Dispersion Correction

Suitability of BN nanosheet/graphene towards the adsorption of amino acids established by dispersion corrected DFT calculations.

scholarly journals Theoretical Study of Zirconium Isomorphous Substitution into Zeolite Frameworks

Molecules ◽  
2019 ◽  
Vol 24 (24) ◽  
pp. 4466
Author(s):  
Duichun Li ◽  
Bin Xing ◽  
Baojun Wang ◽  
Ruifeng Li
Keyword(s):  
Acid Site ◽  
Density Functional ◽  
Theoretical Study ◽  
Atomic Radius ◽  
Acid Sites ◽  
Isomorphous Substitution ◽  
Dispersion Correction ◽  
Brønsted Acidity ◽  
Functional Theory ◽  
Brönsted Acidity

Systematic periodic density functional theory computations including dispersion correction (DFT-D) were carried out to determine the preferred location site of Zr atoms in sodalite (SOD) and CHA-type topology frameworks, including alumino-phosphate-34 (AlPO-34) and silico-alumino-phosphate-34 (SAPO-34), and to determine the relative stability and Brönsted acidity of Zr-substituted forms of SOD, AlPO-34, and SAPO-34. Mono and multiple Zr atom substitutions were considered. The Zr substitution causes obvious structural distortion because of the larger atomic radius of Zr than that of Si, however, Zr-substituted forms of zeolites are found to be more stable than pristine zeolites. Our results demonstrate that in the most stable configurations, the preferred favorable substitutions of Zr in substituted SOD have Zr located at the neighboring sites of the Al-substituted site. However, in the AlPO-34 and SAPO-34 frameworks, the Zr atoms are more easily distributed in a dispersed form, rather than being centralized. Brönsted acidity of substituted zeolites strongly depends on Zr content. For SOD, substitution of Zr atoms reduces Brönsted acidity. However, for Zr-substituted forms of AlPO-34 and SAPO-34, Brönsted acidity of the Zr-O(H)-Al acid sites are, at first, reduced and, then, the presence of Zr atoms substantially increased Brönsted acidity of the Zr-O(H)-Al acid site. The results in the SAPO-34-Zr indicate that more Zr atoms substantially increase Brönsted acidity of the Si-O(H)-Al acid site. It is suggested that substituted heteroatoms play an important role in regulating and controlling structural stability and Brönsted acidity of zeolites.

scholarly journals Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

2012 ◽  
Vol 4 (S1) ◽  
Author(s):  
Kai Stueckenschneider ◽  
Achim Zielesny ◽  
Gerhard Schembecker
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Experimental Results ◽  
Type Zeolite

Theoretical study on the isomerization process of retinal in gas and aqueous phase

2018 ◽  
Vol 1146 ◽  
pp. 15-20
Author(s):  
Zhan Chen ◽  
Hongwei Chen ◽  
Di Hou ◽  
Yijie Ren ◽  
Haomiao Zhu ◽  
...  
Keyword(s):  
Aqueous Phase ◽  
Theoretical Study ◽  
Isomerization Process

Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

Infrared and Raman spectroscopy and DFT calculations of DL amino acids: Valine and lysine hydrochloride

2017 ◽  
Vol 1127 ◽  
pp. 419-426 ◽  
Author(s):  
F.M. Paiva ◽  
J.C. Batista ◽  
F.S.C. Rêgo ◽  
J.A. Lima ◽  
P.T.C. Freire ◽  
...  
Keyword(s):  
Amino Acids ◽  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Infrared And Raman Spectroscopy

Theoretical study of interactions between cysteine and perfluoropropanoic acid in gas and aqueous phase

2009 ◽  
Vol 109 (1) ◽  
pp. 119-123 ◽  
Author(s):  
Tiffani M. Holmes ◽  
Jacek Doskocz ◽  
Terrance Wright ◽  
Glake A. Hill
Keyword(s):  
Aqueous Phase ◽  
Theoretical Study
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