scholarly journals Enhanced photoelectrochemical performance of anatase TiO2 for water splitting via surface codoping

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39877-39884 ◽  
Author(s):  
Jiajun Wang ◽  
Jing Huang ◽  
Jie Meng ◽  
Qunxiang Li ◽  
Jinlong Yang
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Anatase Tio2 ◽  
Photoelectrochemical Performance ◽  
Functional Theory ◽  
Solar Water ◽  
Solar Water Splitting

We explore the (Rh + F) surface codoping effect on anatase TiO2 (101) and (001) facets for solar water splitting by performing extensive density functional theory calculations.

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.

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

2015 ◽  
Vol 17 (4) ◽  
pp. 2634-2640 ◽  
Author(s):  
Joseph H. Montoya ◽  
Monica Garcia-Mota ◽  
Jens K. Nørskov ◽  
Aleksandra Vojvodic
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Perovskite Oxides ◽  
Photon Absorption ◽  
Absorption Properties ◽  
Theoretical Evaluation ◽  
Functional Theory ◽  
Solar Water Splitting ◽  
Surface Electrochemistry

Density functional theory results describing the theoretical electrocatalytic properties of perovskite oxides and oxynitrides suggest that the water splitting reaction will require cocatalysts due to high theoretical oxygen evolution and hydrogen evolution overpotentials.

scholarly journals Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

Coatings ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 522 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Gianaurelio Cuniberti ◽  
Xiaoying Zhuang
Keyword(s):  
Water Splitting ◽  
Density Functional ◽  
Visible Spectrum ◽  
Group Iv ◽  
Conduction Band Edge ◽  
Two Dimensional ◽  
Critical Feature ◽  
Functional Theory ◽  
Solar Water ◽  
Solar Water Splitting

Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.

Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5817-5825 ◽  
Author(s):  
Weiyan Guo ◽  
Yating Guo ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Water Splitting ◽  
Density Functional ◽  
Visible Region ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Metal Doping ◽  
Functional Theory ◽  
Hybrid Density Functional

Se-doped and I-doped β-Ga2O3 are theoretically found to be promising photocatalysts for water splitting in the visible region.

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 Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications

Nanomaterials ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 2900
Author(s):  
Yin-Pai Lin ◽  
Inta Isakoviča ◽  
Aleksejs Gopejenko ◽  
Anna Ivanova ◽  
Aleksandrs Začinskis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Tio2 Nanotubes ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Tio2 Nanotube ◽  
Time Dependent ◽  
Functional Theory ◽  
Transition Mechanism ◽  
Dependent Density

On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N- and S-doped, and N+S-codoped anatase TiO2 nanotubes of 1 nm-diameter. The host O atoms of the pristine TiO2 nanotube were substituted by N and S atoms to evaluate the influence of dopants on the photocatalytic properties of hollow titania nanostructures. The charge transition mechanism promoted by dopants positioned in the nanotube wall clearly demonstrates the constructive and destructive contributions to photoabsorption by means of calculated transition contribution maps. Based on the results of our calculations, we predict an increased visible-light-driven photoresponse in N- and S-doped and the N+S-codoped TiO2 nanotubes, enhancing the efficiency of hydrogen production in water-splitting applications.

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