Wrinkle facilitated hydrogen evolution reaction of vacancy-defected transition metal dichalcogenide monolayers

Nanoscale ◽  
2021 ◽  
Author(s):  
Mingjie Pu ◽  
Yufeng Guo ◽  
Wanlin Guo
Keyword(s):  
Hydrogen Production ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations ◽  
Catalytic Activities ◽  
Metal Dichalcogenides

Utilizing transition metal dichalcogenides (TMDs) as catalysts in hydrogen evolution reaction (HER) exhibits a promising prospect for hydrogen production. Here by first-principles calculations we reveal that the catalytic activities of...

Basal plane activation in monolayer MoTe2 for the hydrogen evolution reaction via phase boundaries

2020 ◽  
Vol 8 (37) ◽  
pp. 19522-19532
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

The 2H/1T′ phase boundary activated hydrogen evolution reaction on two-dimensional transition metal dichalcogenides is well studied by comprehensive first-principles calculations.

Size-dependent phase stability in transition metal dichalcogenide nanoparticles controlled by metal substrates

Nanoscale ◽  
2021 ◽  
Author(s):  
Albert Bruix ◽  
Jeppe Vang Lauritsen ◽  
Bjork Hammer
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Phase Stability ◽  
Transition Metal Dichalcogenides ◽  
Transition Metal Dichalcogenide ◽  
Metal Substrates ◽  
Size Dependent ◽  
Metal Dichalcogenides

Nanomaterials based on MoS2 and related transition metal dichalcogenides are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal...

First-principles investigation of the hydrogen evolution reaction of transition metal phosphides CrP, MnP, FeP, CoP, and NiP

2020 ◽  
Author(s):  
Ta-Wei Wang ◽  
Tan-Ling Wang ◽  
Wan-Jou Chou ◽  
Li-Fan Wu ◽  
Shi-Hsin Lin
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Phosphides ◽  
Transition Metal Phosphides

We comprehensively investigated the hydrogen evolution reaction (HER) activity of a series of transition metal phosphides MP (M = Cr, Mn, Fe, Co, and Ni) using first-principles calculations. The free...

Two-dimensional transition-metal dichalcogenides for electrochemical hydrogen evolution reaction

FlatChem ◽  
2019 ◽  
Vol 18 ◽  
pp. 100140 ◽  
Author(s):  
Kunlei Zhu ◽  
Chenyu Li ◽  
Zhihong Jing ◽  
Xicheng Liu ◽  
Yuanchun He ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Metal Dichalcogenides

scholarly journals Insights into Hydrogen Evolution Reaction on 2D Transition Metal Dichalcogenides

2021 ◽  
Author(s):  
Zhenbin Wang ◽  
Michael Tang ◽  
Ang Cao ◽  
Karen Chan ◽  
Jens Kehlet Nørskov
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Activation Barrier ◽  
Transition Metal Dichalcogenides ◽  
Adsorbed Hydrogen ◽  
Metal Dichalcogenides

<p>Understanding the hydrogen evolution reaction (HER) behaviors over 2D transition metal dichalcogenides (2D-TMDs) is critical for the development of non-precious HER electrocatalysts with better activity. In this work, by combining density functional theory calculations with microkinetic modelling, we thoroughly investigated the HER mechanism on 2D-TMDs. We find there is an important dependence of simulated cell size on the calculated hydrogen adsorption energy and the activation barrier for MoS<sub>2</sub>. Distinct from previous “H migration” mechanisms proposed for the Heyrovsky reaction − the rate-determining step for MoS<sub>2</sub>, we propose the Mo site only serves as the stabilized transition state rather than H adsorption. In comparison to transition metal electrocatalysts, we find that the activation barrier of the Heyrovsky reaction on 2D-TMDs scales with the hydrogen adsorption energy exactly as for transition metals except that all activation energies are displaced upwards by <i>ca.</i> 0.4 eV. This higher Heyrovsky activation barrier is responsible for the substantially lower activity of 2D-TMDs. We further show that this higher activation barrier stems from the more positively charged adsorbed hydrogen on the chalcogenides interacting repulsively with the incoming proton. Based on these insights, we discuss potential strategies for the design of non-precious HER catalysts with activity comparable to Pt.</p>

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