Electronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional study

2014 ◽  
Vol 141 (4) ◽  
pp. 044307 ◽  
Author(s):  
Ellie L. Uzunova ◽  
Hans Mikosch
Keyword(s):  
Magnetic Structure ◽  
Water Splitting ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Iron Sulfur

Density functional study on the hole doping of single-layer SnS2 with metal element X (X = Li, Mg, and Al)

2016 ◽  
Vol 18 (1) ◽  
pp. 318-324 ◽  
Author(s):  
Dandan Yu ◽  
Yanyu Liu ◽  
Lili Sun ◽  
Ping Wu ◽  
Wei Zhou
Keyword(s):  
Water Splitting ◽  
Density Functional ◽  
Single Layer ◽  
Functional Study ◽  
Hole Doping ◽  
Density Functional Study ◽  
Photo Oxidation ◽  
Overall Water Splitting ◽  
Metal Element

Li-doped single-layer SnS2 is active for overall water splitting whereas Mg(Al)-doped SnS2 is suitable only for photo-oxidation.

Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study

2015 ◽  
Vol 17 (33) ◽  
pp. 21611-21621 ◽  
Author(s):  
Yating Guo ◽  
Xiaowei Qiu ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Water Splitting ◽  
Density Functional ◽  
Visible Region ◽  
Functional Study ◽  
Metal Doping ◽  
Density Functional Study ◽  
Hybrid Density Functional

N-, Br- and I-doped SrTiO3 surfaces are theoretically found to be promising photocatalysts for water splitting in the visible region.

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