On the mechanism of water oxidation by a bimetallic manganese catalyst: A density functional study

2011 ◽  
Vol 40 (15) ◽  
pp. 3859 ◽  
Author(s):  
W. M. C. Sameera ◽  
Christine J. McKenzie ◽  
John E. McGrady
Keyword(s):  
Water Oxidation ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?

2014 ◽  
Vol 50 (24) ◽  
pp. 3187-3190 ◽  
Author(s):  
Richard Terrett ◽  
Simon Petrie ◽  
Ron J. Pace ◽  
Robert Stranger
Keyword(s):  
Crystal Structure ◽  
Photosystem Ii ◽  
Water Oxidation ◽  
Density Functional ◽  
Oxidation Mechanism ◽  
Functional Study ◽  
Density Functional Study ◽  
X Ray

The structure of the water oxidising complex in the Sr-substituted X-ray crystal structure of photosystem II and its differences relative to the Ca-containing system, have been rationalized by a density functional study.

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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