Influence of water on the CH3O˙ + O2 → CH2O + HO2˙ reaction

2019 ◽  
Vol 21 (28) ◽  
pp. 15734-15741 ◽  
Author(s):  
Subhasish Mallick ◽  
Amit Kumar ◽  
Brijesh Kumar Mishra ◽  
Pradeep Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Water Molecule ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Influence Of Water ◽  
Single Water Molecule ◽  
Structure Calculations

Electronic structure calculations employing density functional theory have been used to study the effect of a single water molecule on the CH3O˙ + O2 → CH2O + HO2˙ reaction.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

scholarly journals Metallic bands in chevron-type polyacenes

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33844-33850
Author(s):  
Mohammed A. Kher-Elden ◽  
Ignacio Piquero-Zulaica ◽  
Kamel M. Abd El-Aziz ◽  
J. Enrique Ortega ◽  
Zakaria M. Abd El-Fattah
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Expansion Method ◽  
Electronic Structure Calculations ◽  
Plane Wave Expansion ◽  
Plane Wave Expansion Method ◽  
Functional Theory ◽  
Structure Calculations ◽  
Molecular Nanostructures

We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.

Theoretical investigation of energy gap bowing in CdSxSe1−x alloy quantum dots

2017 ◽  
Vol 19 (22) ◽  
pp. 14495-14502
Author(s):  
Laxman Tatikondewar ◽  
Anjali Kshirsagar
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Energy Gap ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Alloy Quantum Dots ◽  
Structure Calculations

To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).

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