Electronic Structure Control of the Nucleophilicity of Transition Metal−Thiolate Complexes:  An Experimental and Theoretical Study

2004 ◽  
Vol 126 (24) ◽  
pp. 7627-7638 ◽  
Author(s):  
Derek C. Fox ◽  
Adam T. Fiedler ◽  
Heather L. Halfen ◽  
Thomas C. Brunold ◽  
Jason A. Halfen
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Theoretical Study ◽  
Structure Control ◽  
Thiolate Complexes

Bonding analysis and electronic structure of transition metal–benzoquinoline complexes: A theoretical study

Polyhedron ◽  
2011 ◽  
Vol 30 (16) ◽  
pp. 2644-2653 ◽  
Author(s):  
Naïma Bouchakri ◽  
Akila Benmachiche ◽  
Bachir Zouchoune
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Theoretical Study ◽  
Bonding Analysis

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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