Optimal Dopant Selection for Water Splitting with Cerium Oxides: Mining and Screening First Principles Data

2015 ◽  
pp. 157-171 ◽  
Author(s):  
V. Botu ◽  
A. B. Mhadeshwar ◽  
S. L. Suib ◽  
R. Ramprasad
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Cerium Oxides ◽  
Selection For

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Compensation of band-edge positions in titanium-doped Ta3N5 photoanode for enhanced water splitting performance: A first-principles insight

2017 ◽  
Vol 1 (3) ◽  
Author(s):  
Guozheng Fan ◽  
Xin Wang ◽  
Hongwei Fu ◽  
Jianyong Feng ◽  
Zhaosheng Li ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Band Edge

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

First-principles investigation of the electronic properties of the Bi2O4(101)/BiVO4(010) heterojunction towards more efficient solar water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2449-2456 ◽  
Author(s):  
Xiaofei Cao ◽  
Xin Zhao ◽  
Jun Hu ◽  
Zhong Chen
Keyword(s):  
Electronic Properties ◽  
Water Splitting ◽  
First Principles ◽  
Solar Water ◽  
Solar Water Splitting

Forming a Bi2O4/BiVO4 heterojunction can effectively improve the activity and stability of BiVO4 for water splitting reactions.

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