Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting

2019 ◽  
Vol 9 (18) ◽  
pp. 4981-4989 ◽  
Author(s):  
Xiaoyong Yang ◽  
Amitava Banerjee ◽  
Rajeev Ahuja
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Precious Metal ◽  
Active Sites ◽  
Transition Metal Dichalcogenides ◽  
Photocatalytic Water Splitting ◽  
Metal Dichalcogenides

The Janus structures of transition metal dichalcogenides with intrinsic dipoles have recently drawn attention as efficient candidates in the class of non-precious metal photocatalysts for water splitting.

Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study

2019 ◽  
Vol 21 (4) ◽  
pp. 1791-1796 ◽  
Author(s):  
Yi Luo ◽  
Sake Wang ◽  
Kai Ren ◽  
Jyh-Pin Chou ◽  
Jin Yu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
First Principles ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Van Der Waals Heterostructures ◽  
Photocatalytic Water Splitting ◽  
First Principles Study ◽  
Metal Dichalcogenides

We found that the MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures are promising for application in photocatalytic water splitting.

scholarly journals A rationally designed two-dimensional MoSe2/Ti2CO2 heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron–hole recombination and photocorrosion

2021 ◽  
Author(s):  
Cen-Feng Fu ◽  
Xingxing Li ◽  
Jinlong Yang
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Rational Design ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Electron Hole ◽  
Photocatalytic Water Splitting ◽  
Overall Water Splitting ◽  
Metal Dichalcogenides ◽  
Hole Recombination

The two challenges of electron–hole recombination and photocorrosion for two-dimensional transition metal dichalcogenides in the application of photocatalytic water splitting are simultaneously suppressed by rational design of heterojunctions.

scholarly journals Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 705
Author(s):  
Lin Ju ◽  
Jingzhou Qin ◽  
Liran Shi ◽  
Gui Yang ◽  
Jing Zhang ◽  
...  
Keyword(s):  
Water Splitting ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Density Functional Theory Calculations ◽  
Stable Configuration ◽  
Photocatalytic Water Splitting ◽  
Stacking Pattern ◽  
Metal Dichalcogenides ◽  
Photocatalytic Performances ◽  
Carrier Separation

For the emerging Janus transition metal dichalcogenides (TMD) layered water-splitting photocatalysts, stacking the monolayers to form bilayers has been predicted to be an effective way to improve their photocatalytic performances. To achieve this, the stacking pattern plays an important role. In this work, by means of the density functional theory calculations, we comprehensively estimate energetical stability, light absorption and redox capacity of Janus WSSe bilayer with different stacking patterns. Unfortunately, the Janus WSSe bilayer with the most stable configuration recover the out-of-plane symmetry, which is not in favor of the photocatalytic reactions. However, rolling the Janus WSSe bilayer into double-walled nanotube could stabilize the appropriate stacking pattern with an enhanced instinct dipole moment. Moreover, the suitable band edge positions, high visible light absorbance, outstanding solar-to-hydrogen efficiency (up to 28.48%), and superior carrier separation promise the Janus WSSe double-walled nanotube the potential for the photocatalytic water-splitting application. Our studies not only predict an ideal water-splitting photocatalyst, but also propose an effective way to improve the photocatalytic performances of Janus layered materials.

Janus Structures of Transition Metal Dichalcogenides as the Heterojunction Photocatalysts for Water Splitting

2018 ◽  
Vol 122 (5) ◽  
pp. 3123-3129 ◽  
Author(s):  
Yujin Ji ◽  
Mingye Yang ◽  
Haiping Lin ◽  
Tingjun Hou ◽  
Lu Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Transition Metal Dichalcogenides ◽  
Metal Dichalcogenides

Designing an efficient bifunctional electrocatalyst heterostructure

2021 ◽  
Author(s):  
Parrydeep Kaur Sachdeva ◽  
Shuchi Gupta ◽  
Chandan Bera
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Bifunctional Electrocatalyst ◽  
Metal Dichalcogenides

Oxygen and hydrogen evolutions are the two fundamental processes involved in the electrocatalytic water splitting. Two dimensional (2D) transition metal dichalcogenides (TMDCs) and graphene based materials have been regarded as...

scholarly journals Computational Study of the Curvature-Promoted Anchoring of Transition Metals for Water Splitting

Nanomaterials ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 3173
Author(s):  
Weiwei Liu ◽  
Youchao Kong ◽  
Bo Wang ◽  
Xiaoshuang Li ◽  
Pengfei Liu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Computational Study ◽  
Transition Metal Dichalcogenides ◽  
Single Atom ◽  
Potential Candidate ◽  
Practical Applications ◽  
Small Areas ◽  
Transition Metal Atoms ◽  
Metal Dichalcogenides

Generating clean and sustainable hydrogen from water splitting processes represent a practical alternative to solve the energy crisis. Ultrathin two-dimensional materials exhibit attractive properties as catalysts for hydrogen production owing to their large surface-to-volume ratios and effective chemisorption sites. However, the catalytically inactive surfaces of the transition metal dichalcogenides (TMD) possess merely small areas of active chemical sites on the edge, thus decreasing their possibilities for practical applications. Here, we propose a new class of out-of-plane deformed TMD (cTMD) monolayer to anchor transition metal atoms for the activation of the inert surface. The calculated adsorption energy of metals (e.g., Pt) on curved MoS2 (cMoS2) can be greatly decreased by 72% via adding external compressions, compared to the basal plane. The enlarged diffusion barrier energy indicates that cMoS2 with an enhanced fixation of metals could be a potential candidate as a single atom catalyst (SAC). We made a well-rounded assessment of the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), which are two key processes in water splitting. The optimized Gibbs free energy of 0.02 for HER and low overpotential of 0.40 V for OER can be achieved when the proper compression and supported metals are selected. Our computational results provide inspiration and guidance towards the experimental design of TMD-based SACs.

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