Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55867-55877 ◽  
Author(s):  
Wenping Zeng ◽  
Jian Tang ◽  
Pu Wang ◽  
Yong Pei
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Model Systems ◽  
Dft Studies ◽  
Functional Theory ◽  
Co Oxidation Reaction ◽  
Adsorbed Co

Using the icosahedra M13 (M = Au, Ag, Cu, Pt, Pd) and heteroatom doped Au18M clusters as model systems, the role of the co-adsorbed CO molecule played in the CO oxidation reaction is explored on the basis of density functional theory (DFT) calculations.

scholarly journals CO oxidation catalysed by Pd-based bimetallic nanoalloys

2015 ◽  
Vol 17 (42) ◽  
pp. 28010-28021 ◽  
Author(s):  
Dennis Palagin ◽  
Jonathan P. K. Doye
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Geometry Optimization ◽  
Energy Barriers ◽  
Functional Theory ◽  
Global Geometry ◽  
Co Oxidation Reaction

Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys.

A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene

RSC Advances ◽  
2016 ◽  
Vol 6 (21) ◽  
pp. 17172-17178 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Parisa Nematollahi ◽  
Roghaye Nurazar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Comparative Study ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Co Oxidation Reaction ◽  
Oxidation Mechanisms

In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms over B12N12 and B11N12C nanocages.

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

scholarly journals Copper-Catalysed Hydroamination of N-Allenylsulfonamides: The Key Role of Ancillary Coordinating Groups

Synthesis ◽  
2019 ◽  
Vol 51 (05) ◽  
pp. 1225-1234 ◽  
Author(s):  
Rémi Blieck ◽  
Luca Perego ◽  
Ilaria Ciofini ◽  
Laurence Grimaud ◽  
Marc Taillefer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Copper Catalyst ◽  
Rational Approach ◽  
Dft Studies ◽  
Mechanistic Studies ◽  
Functional Theory

A copper-catalysed hydroamination reaction of N-allenylsulfonamides with amines has been developed through a rational approach based on mechanistic studies. The reaction is promoted by a simple copper(I) catalyst and proceeds at room temperature with complete regioselectivity and excellent stereoselectivity towards linear (E)-N-(3-aminoprop-1-enyl)sulfonamides. Density Functional Theory (DFT) studies allow interpreting the key role of unsaturated substituents on nitrogen as ancillary coordinating moieties for the copper catalyst.

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...

Sign in / Sign up

Export Citation Format

Share Document