A Novel Spherical Boron Phosphide as a High-Efficiency Overall Water Splitting Catalyst: A Density Functional Theory Study

2019 ◽  
Vol 150 (2) ◽  
pp. 544-554
Author(s):  
Yang Wang ◽  
Wanqi Gong ◽  
Pengjian Zuo ◽  
Lihua Kang ◽  
Geping Yin
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
High Efficiency ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Overall Water Splitting ◽  
Boron Phosphide

Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108621-108626 ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
M. Lopez-Fuentes ◽  
F. Sánchez-Ochoa ◽  
Noboru Takeuchi ◽  
Gregorio H. Cocoletzi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Boron Phosphide

Nitrogen induced phosphorene formation on top of the BP (111) surface is investigated using periodic density functional theory (DFT) calculations.

Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO4? – a density functional theory study

2017 ◽  
Vol 41 (3) ◽  
pp. 1094-1102 ◽  
Author(s):  
Lili Wen ◽  
Kaining Ding ◽  
Shuping Huang ◽  
Yongfan Zhang ◽  
Yi Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Oxygen Evolution ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Photocatalytic Water Splitting ◽  
Promising Strategy

F-Doping can be a promising strategy to modify the photocatalytic performance of mBiVO4 for hydrogen and oxygen evolution from water.

Atomically thin PdSeO3 nanosheets: a promising 2D photocatalyst produced by quaternary ammonium intercalation and exfoliation

2020 ◽  
Vol 56 (41) ◽  
pp. 5504-5507 ◽  
Author(s):  
Xiuming Zhang ◽  
Jia Liu ◽  
Erhuang Zhang ◽  
Rongrong Pan ◽  
Yuemei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Quaternary Ammonium ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Dft Computations ◽  
Overall Water Splitting

In 2018, the two-dimensional (2D) PdSeO3 monolayer was predicted to be a highly promising photocatalyst for direct overall water splitting in the light of density functional theory (DFT) computations.

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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