scholarly journals Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru 2 Mn Complex

ChemSusChem ◽  
2019 ◽  
Vol 12 (5) ◽  
pp. 1101-1110 ◽  
Author(s):  
Ying‐Ying Li ◽  
Carolina Gimbert ◽  
Antoni Llobet ◽  
Per E. M. Siegbahn ◽  
Rong‐Zhen Liao
Keyword(s):  
Water Oxidation ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A Quantum Chemical Study of Hydrogen Abstraction from Manganese-Coordinated Water by a Tyrosyl Radical:  A Model for Water Oxidation in Photosystem II

1997 ◽  
Vol 119 (35) ◽  
pp. 8285-8292 ◽  
Author(s):  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn ◽  
Stenbjörn Styring ◽  
Gerald T. Babcock ◽  
Björn Åkermark ◽  
...  
Keyword(s):  
Photosystem Ii ◽  
Water Oxidation ◽  
Quantum Chemical ◽  
Hydrogen Abstraction ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Tyrosyl Radical ◽  
Coordinated Water

scholarly journals On the mechanism of water oxidation catalyzed by a dinuclear ruthenium complex: a quantum chemical study

2016 ◽  
Vol 6 (13) ◽  
pp. 5031-5041 ◽  
Author(s):  
Rong-Zhen Liao ◽  
Markus D. Kärkäs ◽  
Tanja M. Laine ◽  
Björn Åkermark ◽  
Per E. M. Siegbahn
Keyword(s):  
Reaction Mechanism ◽  
Water Oxidation ◽  
Quantum Chemical ◽  
Ruthenium Complex ◽  
Quantum Chemical Study ◽  
Essential Element ◽  
Chemical Study ◽  
Oxidation Catalyst ◽  
Solar Water Splitting ◽  
Dinuclear Ruthenium

The development of efficient and robust catalysts for water oxidation is an essential element in solar water splitting. In the present paper, the reaction mechanism for a dinuclear Ru water oxidation catalyst has been investigated in detail through quantum chemical calculations.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

Sign in / Sign up

Export Citation Format

Share Document