Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

2012 ◽  
Vol 116 (16) ◽  
pp. 8901-8909 ◽  
Author(s):  
Fenggong Wang ◽  
Cristiana Di Valentin ◽  
Gianfranco Pacchioni
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Functional Theory ◽  
Photocatalytic Water Splitting

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.

Boosting the photocatalytic hydrogen evolution performance of C2N monolayer coupled with MoSi2N4: density-functional theory calculations

2021 ◽  
Author(s):  
Jian Zeng ◽  
Liang Xu ◽  
Youwen Yang ◽  
Xin Luo ◽  
Hongju Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Photocatalytic Hydrogen Evolution ◽  
Photocatalytic Water Splitting ◽  
Separation Rate

Very recently, a vital two-dimensional material MoSi2N4 is successfully synthesized experimentally. However, pure MoSi2N4 has some inherent shortcomings in photocatalytic water splitting to produce hydrogen. especially the low separation rate...

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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