Mechanism of electrocatalytic hydrogen production by a di-iron model of iron–iron hydrogenase: A density functional theory study of proton dissociation constants and electrode reduction potentials

2010 ◽  
Vol 39 (12) ◽  
pp. 3093 ◽  
Author(s):  
Panida Surawatanawong ◽  
Jesse W. Tye ◽  
Marcetta Y. Darensbourg ◽  
Michael B. Hall
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Density Functional ◽  
Dissociation Constants ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Proton Dissociation ◽  
Iron Hydrogenase ◽  
Iron Iron

Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study

2019 ◽  
Vol 21 (18) ◽  
pp. 9137-9140 ◽  
Author(s):  
Fanghan Liu ◽  
Cong Liu ◽  
Xiaoliang Zhong
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strain Effects ◽  
Dependent Strain

The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods.

N-Promoted Ru1/TiO2 single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study

2020 ◽  
Vol 22 (20) ◽  
pp. 11392-11399 ◽  
Author(s):  
Zhibo Luo ◽  
Zhijie Wang ◽  
Jia Li ◽  
Kang Yang ◽  
Gang Zhou
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Active Sites ◽  
Density Functional ◽  
Catalyst System ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory

In our Ru1–N1/TiO2 single-atom catalyst system, isolated Ru1 atoms act as active sites for the reduction of protons, and the TiO2 support offers the photogenerated carriers, allowing for a hydrogen evolution activity comparable to that of Pd.

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