Density functional investigations on the catalytic cycle of the hydrogenation of aldehydes catalyzed by an enhanced ruthenium complex: an alcohol-bridged autocatalytic process

RSC Advances ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2827-2836 ◽  
Author(s):  
Xi Lu ◽  
Qian Liu ◽  
Xiaoyin Wang ◽  
Runjiao Cheng ◽  
Mingtao Zhang ◽  
...  
Keyword(s):  
Density Functional ◽  
Ruthenium Complex ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Ru Complex ◽  
Autocatalytic Process

A DFT study of the catalytic cycle of PhCHO hydrogenation catalyzed by Casey’s Ru-complex.

Mechanisms for CO oxidation on Fe(iii)–OH–Pt interface: a DFT study

2014 ◽  
Vol 176 ◽  
pp. 381-392 ◽  
Author(s):  
Yun Zhao ◽  
Guangxu Chen ◽  
Nanfeng Zheng ◽  
Gang Fu
Keyword(s):  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural Models ◽  
Pt Nanoparticles ◽  
Structure Sensitivity ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Bond Strengths ◽  
Catalytic Cycles

The full catalytic cycle that involves the oxidation of two CO molecules is investigated here by using periodic density functional calculations. To simulate the nature of Fe(OH)x/Pt nanoparticles, three possible structural models, i.e., Fe(OH)x/Pt(111), Fe(OH)x/Pt(332) and Fe(OH)x/Pt(322), are built. We demonstrate that Fe(iii)–OH–Pt stepped sites readily react with CO adsorbed nearby to directly yield CO2 and simultaneously produce coordinatively unsaturated iron sites for O2 activation. By contrast, the created interfacial vacancy on Fe(OH)x/Pt(111) prefers to adsorb CO rather than O2, thus inhabiting the catalytic cycles of CO oxidation. We suggest that such structure sensitivity can be understood in terms of the bond strengths of Fe(iii)–OH.

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.

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2model catalyst

2010 ◽  
pp. NA-NA ◽  
Author(s):  
Júlio C. S. da Silva ◽  
Roberta P. Dias ◽  
Wagner B. de Almeida ◽  
Willian R. Rocha
Keyword(s):  
Catalytic Cycle ◽  
Dft Study

Catalytic Cycle for N–CN Bond Cleavage by Molybdenum Silyl Catalyst: A DFT Study

2013 ◽  
Vol 32 (9) ◽  
pp. 2725-2735 ◽  
Author(s):  
AbdelRahman A. Dahy ◽  
Nobuaki Koga ◽  
Hiroshi Nakazawa
Keyword(s):  
Bond Cleavage ◽  
Catalytic Cycle ◽  
Dft Study

Ruthenium Complex Hydride Catalysts as a Platform for Ammonia Synthesis

2021 ◽  
Author(s):  
Qianru Wang ◽  
Jianping Guo ◽  
Ping Chen
Keyword(s):  
Alkaline Earth ◽  
Ammonia Synthesis ◽  
Ruthenium Complex ◽  
Earth Metal ◽  
Metal Catalyst ◽  
Alkaline Earth Metal ◽  
Dissociative Mechanism ◽  
Complex Hydride ◽  
Ru Complex ◽  
Scientific Goal

Mild-condition ammonia synthesis from N2 and H2 is a long-sought-after scientific goal and a practical need, especially for the intensively pursued “Green Ammonia” production using renewable H2. Under this context, there have been growing interests in the development of new catalysts for effectively catalyzing N2+H2 to NH3. Particular attention has been given to Ru-based catalysts because they are well known to be more active at lower temperatures and pressures than non-noble-metal based catalysts. Here, we demonstrate that a series of Ru complex hydrides An[RuHm], where A is alkali or alkaline earth metal, n= 2, 3 or 4 and m = 6 or 7, exhibit universal and high catalytic activities that far exceed the benchmark Ru metal catalysts under mild conditions. Detailed investigations on the ternary Ru complex hydride catalytic system disclose that the kinetic behaviors depend strongly on the identity of alkali or alkaline earth metal cations. In clear contrast to the closed packed Ru metal catalyst, the unique configuration and synergized scenario of the Ru complex hydride center prefer a non-dissociative mechanism for N2 activation and hydrogenation, which provides a new platform for the design and development of efficient NH3 synthesis catalysts.

DFT Study of Hydride Exchange in a Binuclear Ruthenium Complex

2007 ◽  
Vol 26 (1) ◽  
pp. 56-64 ◽  
Author(s):  
Samat Tussupbayev ◽  
Sergei F. Vyboishchikov
Keyword(s):  
Ruthenium Complex ◽  
Dft Study
Sign in / Sign up

Export Citation Format

Share Document