scholarly journals Density Functional Theory (DFT) Study To Unravel the Catalytic Properties of M-Exchanged MFI, (M = Be, Co, Cu, Mg, Mn, Zn) for the Conversion of Methane and Carbon Dioxide to Acetic Acid

ACS Catalysis ◽  
2017 ◽  
Vol 7 (10) ◽  
pp. 6719-6728 ◽  
Author(s):  
Brian D. Montejo-Valencia ◽  
Yomaira J. Pagán-Torres ◽  
María M. Martínez-Iñesta ◽  
María C. Curet-Arana
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
Catalytic Properties ◽  
Dft Study ◽  
Functional Theory ◽  
Conversion Of Methane

Modification of the catalytic properties of the Au4 nanocluster for the conversion of methane-to-methanol: synergistic effects of metallic adatoms and a defective graphene support

2015 ◽  
Vol 17 (15) ◽  
pp. 9706-9715 ◽  
Author(s):  
J. Sirijaraensre ◽  
J. Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Catalytic Properties ◽  
Synergistic Effects ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Oxidation Of Methane ◽  
The Density Functional Theory ◽  
Conversion Of Methane

By means of the density functional theory calculations, enhanced catalytic activity of Au4 cluster for the partial oxidation of methane with the N2O oxidant is observed when the cluster is deposited on top of the Pd/graphene.

Direct synthesis of acetic acid from carbon dioxide and methane over Cu-modulated BEA, MFI, MOR and TON zeolites: a density functional theory study

2019 ◽  
Vol 9 (23) ◽  
pp. 6613-6626 ◽  
Author(s):  
Sen Wang ◽  
Shujia Guo ◽  
Yaoya Luo ◽  
Zhangfeng Qin ◽  
Yanyan Chen ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
Direct Synthesis ◽  
Direct Conversion ◽  
Density Functional Theory Study ◽  
Promising Candidate ◽  
Functional Theory

Cu-Modulated zeolites can be promising candidate catalysts in the direct conversion of carbon dioxide and methane to acetic acid.

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

Sign in / Sign up

Export Citation Format

Share Document