ChemInform Abstract: Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster

ChemInform ◽  
2012 ◽  
Vol 43 (23) ◽  
pp. no-no
Author(s):  
Maren Podewitz ◽  
Thomas Weymuth ◽  
Markus Reiher
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Water Splitting ◽  
Density Functional ◽  
Transition Metal Chemistry ◽  
Functional Theory ◽  
Ruthenium Cluster ◽  
Metal Chemistry

A systematic computational investigations of water splitting and N2 reduction reaction performances of monolayer MBenes

2021 ◽  
Author(s):  
Yuwen Cheng ◽  
Jisheng Mo ◽  
Yongtao Li ◽  
Yan Song ◽  
Yumin Zhang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Water Splitting ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Energy Conversion And Storage ◽  
Metal Borides ◽  
Potential Applications ◽  
And Storage

Recently, transition metal borides (MBenes, analogous to MXenes) have been attracted interest due to their potential applications in energy conversion and storage. In this work, we performed density functional theory...

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