Density Functional Theory investigation of guanosine triphosphate models Catalytic role of Mg2+ions in phosphate ester hydrolysis

2003 ◽  
Vol 204-205 ◽  
pp. 409-417 ◽  
Author(s):  
E Franzini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ester Hydrolysis ◽  
Phosphate Ester ◽  
Guanosine Triphosphate ◽  
Functional Theory ◽  
Phosphate Ester Hydrolysis ◽  
Catalytic Role

A Density Functional Theory Study of the Catalytic role of Ti atoms in Reversible Hydrogen Storage in the Complex Metal Hydride, NaAlH4

2005 ◽  
Vol 884 ◽  
Author(s):  
Santanu Chaudhuri ◽  
James T Muckerman
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Role ◽  
Present Part

AbstractPresence of ∼2-4 % Ti is critical for reversible hydrogenation/rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlH4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.

scholarly journals Mechanistic investigation of benzene esterification by K2CO3/TiO2: the catalytic role of the multifunctional interface

2021 ◽  
Author(s):  
Jittima Meeprasert ◽  
Guanna Li ◽  
Evgeny A Pidko
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Efficient Catalyst ◽  
Functional Theory ◽  
Mechanistic Investigation ◽  
Tio2 Support ◽  
Catalytic Role ◽  
Catalytic Reactivity

Potassium carbonate dispersed over defective TiO2 support (K2CO3/TiO2) is an efficient catalyst for benzene esterification with CO2 and CH3OH. Density functional theory calculations reveal that this unique catalytic reactivity originates...

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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