Carbon Dioxide Reduction by Pincer Rhodium η2-Dihydrogen Complexes:  Hydrogen-Binding Modes and Mechanistic Studies by Density Functional Theory Calculations

2007 ◽  
Vol 26 (3) ◽  
pp. 508-513 ◽  
Author(s):  
Kuo-Wei Huang ◽  
Joseph H. Han ◽  
Charles B. Musgrave ◽  
Etsuko Fujita
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Dioxide Reduction ◽  
Binding Modes ◽  
Mechanistic Studies ◽  
Hydrogen Binding ◽  
Functional Theory ◽  
Dihydrogen Complexes

scholarly journals Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

2015 ◽  
Vol 3 (46) ◽  
pp. 23458-23465 ◽  
Author(s):  
Said Hamad ◽  
Norge C. Hernandez ◽  
Alex Aziz ◽  
A. Rabdel Ruiz-Salvador ◽  
Sofia Calero ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Carbon Dioxide Reduction ◽  
Fuel Production ◽  
Functional Theory ◽  
Metal Organic

Density functional theory calculations reveal that the electronic structure of a family of porphyrin-based metal–organic frameworks is suitable for the photocatalysis of water splitting and carbon dioxide reduction reactions.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

Nb2BN2− cluster anions reduce four carbon dioxide molecules: reactivity enhancement by ligands

2020 ◽  
Vol 49 (40) ◽  
pp. 14081-14087 ◽  
Author(s):  
Hai-Yan Zhou ◽  
Ming Wang ◽  
Yong-Qi Ding ◽  
Jia-Bi Ma
Keyword(s):  
Mass Spectrometry ◽  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cluster Anions ◽  
Gas Phase Reactions ◽  
Functional Theory ◽  
Flight Mass Spectrometry

The thermal gas-phase reactions of Nb2BN2− cluster anions with carbon dioxide have been explored by using the art of time-of-flight mass spectrometry and density functional theory calculations.

scholarly journals CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

2017 ◽  
Vol 19 (29) ◽  
pp. 19478-19486 ◽  
Author(s):  
Caroline R. Kwawu ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Co2 Activation ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Miller Index ◽  
Iron Metal ◽  
Spin Polarized

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

scholarly journals Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation

2015 ◽  
Vol 11 ◽  
pp. 1340-1351 ◽  
Author(s):  
Willem K Offermans ◽  
Claudia Bizzarri ◽  
Walter Leitner ◽  
Thomas E Müller
Keyword(s):  
Carbon Dioxide ◽  
Activation Energy ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculations ◽  
Reaction Energy ◽  
Reaction Step ◽  
Functional Theory

Exploiting carbon dioxide as co-monomer with epoxides in the production of polycarbonates is economically highly attractive. More effective catalysts for this reaction are intensively being sought. To promote better understanding of the catalytic pathways, this study uses density functional theory calculations to elucidate the reaction step of CO2 insertion into cobalt(III)–alkoxide bonds, which is also the central step of metal catalysed carboxylation reactions. It was found that CO2 insertion into the cobalt(III)–alkoxide bond of [(2-hydroxyethoxy)CoIII(salen)(L)] complexes (salen = N,N”-bis(salicyliden-1,6-diaminophenyl)) is exothermic, whereby the exothermicity depends on the trans-ligand L. The more electron-donating this ligand is, the more exothermic the insertion step is. Interestingly, we found that the activation barrier decreases with increasing exothermicity of the CO2 insertion. Hereby, a linear Brønsted–Evans–Polanyi relationship was found between the activation energy and the reaction energy.

Mechanistic studies on millerite chlorination with ammonium chloride

2020 ◽  
Vol 22 (8) ◽  
pp. 4832-4839
Author(s):  
Xiaolu Xiong ◽  
Guangshi Li ◽  
Xionggang Lu ◽  
Hongwei Cheng ◽  
Qian Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ammonium Chloride ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mechanistic Studies ◽  
Functional Theory

Density functional theory calculations show that chlorination of millerite by NH4Cl can occur via multiple pathways involving molecular O2 and/or Cl2.

Mechanistic Studies of Cp*Ir(III)/Cp*Rh(III)-Catalyzed Branch-Selective Allylic C–H Amidation: Why is Cp*Ir(III) Superior to Cp*Rh(III)?

2021 ◽  
Author(s):  
Nan Ma ◽  
Zheyuan Liu ◽  
Jianhui Huang ◽  
Yanfeng Dang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Catalytic Cycle ◽  
Mechanistic Studies ◽  
Functional Theory

Density functional theory calculations have revealed the mechanism and origins of reactivity and regioselectivity of the Cp*Ir(III)/Cp*Rh(III)-catalyzed allylic C–H amidation of alkenes and dioxazolones. Generally, the catalytic cycle consists of...

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

Sign in / Sign up

Export Citation Format

Share Document