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.

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.

Two-dimensional transition metal dichalcogenide nanomaterials for solar water splitting

2015 ◽  
Vol 11 (3) ◽  
pp. 323-335 ◽  
Author(s):  
Dinsefa M. Andoshe ◽  
Jong-Myeong Jeon ◽  
Soo Young Kim ◽  
Ho Won Jang
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Solar Water ◽  
Solar Water Splitting

scholarly journals Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Energies ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 150
Author(s):  
Yin-Pai Lin ◽  
Boris Polyakov ◽  
Edgars Butanovs ◽  
Aleksandr A. Popov ◽  
Maksim Sokolov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Water Splitting ◽  
Excited States ◽  
Density Functional ◽  
Visible Region ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Functional Theory ◽  
Exchange Correlation

Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS2@ZnO and WS2@ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS2 and WS2 monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

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.

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