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.

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...

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

Basal Plane Activation in Monolayer MoTe2 for Hydrogen Evolution Reaction via Phase Boundaries

2020 ◽  
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Transition Metal Dichalcogenides ◽  
Stable Phase ◽  
Great Promise ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

<p>Two-dimensional transition metal dichalcogenides (2D TMDCs) have attracted tremendous interest as one prominent material group promising inexpensive <a>electrocatalysts for hydrogen evolution reaction (HER)</a>. In the present study, using <a>monolayer MoTe<sub>2</sub> as a representative, we demonstrated that </a>phase boundaries can provide a viable pathway to activate the basal plane of 2D TMDCs for enhanced HER performance. Comprehensive first-principles calculations have been performed to examine the energetics and structural stabilities of possible 2H/1T’ phase boundary configurations. Three categories of sites, Te, Mo and hollow sites, have been identified in energetically stable phase boundaries, as potential catalytic centers for HER, all indicating enhanced HER activity than the pristine basal lattice. In particular, the hollow sites, a new group of sites induced by phase boundaries, show great promise by exhibiting a Gibbs free energy near the thermoneutral value for hydrogen adsorption, comparable to that of Pt. The mechanisms underlying hydrogen adsorption at phase boundaries were then revealed, shown to be attributed to the unique local hydrogen adsorption geometries and electronic structures at phase boundaries. Our study clarifies the important mechanistic aspects underlying hydrogen activation at phase boundaries, providing valuable theoretical insights towards designing new class of high-performance HER electrocatalysts based on 2D TMDCs.</p>

Basal Plane Activation in Monolayer MoTe2 for Hydrogen Evolution Reaction via Phase Boundaries

2020 ◽  
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Transition Metal Dichalcogenides ◽  
Stable Phase ◽  
Great Promise ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

<p>Two-dimensional transition metal dichalcogenides (2D TMDCs) have attracted tremendous interest as one prominent material group promising inexpensive <a>electrocatalysts for hydrogen evolution reaction (HER)</a>. In the present study, using <a>monolayer MoTe<sub>2</sub> as a representative, we demonstrated that </a>phase boundaries can provide a viable pathway to activate the basal plane of 2D TMDCs for enhanced HER performance. Comprehensive first-principles calculations have been performed to examine the energetics and structural stabilities of possible 2H/1T’ phase boundary configurations. Three categories of sites, Te, Mo and hollow sites, have been identified in energetically stable phase boundaries, as potential catalytic centers for HER, all indicating enhanced HER activity than the pristine basal lattice. In particular, the hollow sites, a new group of sites induced by phase boundaries, show great promise by exhibiting a Gibbs free energy near the thermoneutral value for hydrogen adsorption, comparable to that of Pt. The mechanisms underlying hydrogen adsorption at phase boundaries were then revealed, shown to be attributed to the unique local hydrogen adsorption geometries and electronic structures at phase boundaries. Our study clarifies the important mechanistic aspects underlying hydrogen activation at phase boundaries, providing valuable theoretical insights towards designing new class of high-performance HER electrocatalysts based on 2D TMDCs.</p>

Transition metal doping activated basal-plane catalytic activity of two-dimensional 1T’-ReS2 for hydrogen evolution reaction: a first-principles calculation study

Nanoscale ◽  
2019 ◽  
Vol 11 (21) ◽  
pp. 10402-10409 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyong Xu ◽  
Jingguo Hu ◽  
Liang Ma
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
First Principles Calculation ◽  
Transition Metal Doping ◽  
Two Dimensional ◽  
Cr Doping

Non-noble transition metals Mo and Cr doping greatly enhances the basal-plane catalytic activity of two-dimensional 1T′-ReS2 for hydrogen evolution reaction as comparable with those of Pt-doping.

scholarly journals Basal-Plane Catalytic Activity of Layered Metallic Transition Metal Ditellurides for the Hydrogen Evolution Reaction

2020 ◽  
Vol 10 (9) ◽  
pp. 3087 ◽  
Author(s):  
Hagyeong Kwon ◽  
Dongyeon Bae ◽  
Hyeyoung Jun ◽  
Byungdo Ji ◽  
Dongyeun Won ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
Transition Metal Dichalcogenides ◽  
Charge Transfer Resistance ◽  
Transfer Resistance ◽  
Metal Dichalcogenides ◽  
Turn Over Frequency

We report the electrochemical hydrogen evolution reaction (HER) of two-dimensional metallic transition metal dichalcogenides (TMDs). TMTe2 (TM: Mo, W, and V) single crystals were synthesized and characterized by optical microscopy, X-ray diffraction, and electrochemical measurements. We found that TMTe2 acts as a HER-active catalyst due to the inherent catalytic activity of its basal planes. Among the three metallic TMTe2, VTe2 shows the best HER performance with an overpotential of 441 mV and a Tafel slope of 70 mV/dec. It is 668 mV and 137 mV/dec for MoTe2 and 692 mV and 169 mV/dec for WTe2. Even though VTe2 has the lowest values in the exchange current density, the active site density, and turn-over-frequency (TOF) among the three TMTe2, the lowest charge transfer resistance (RCT) of VTe2 seems to be critical to achieving the best HER performance. First-principles calculations revealed that the basal-plane-active HER performance of metallic TMDs can be further enhanced with some Te vacancies. Our study paves the way to further study of the inherent catalytic activity of metallic 2D materials for active hydrogen production.

Tuning the catalytic activity of heterogeneous two-dimensional transition metal dichalcogenides for hydrogen evolution

2018 ◽  
Vol 6 (41) ◽  
pp. 20005-20014 ◽  
Author(s):  
Seung Hyo Noh ◽  
Jeemin Hwang ◽  
Joonhee Kang ◽  
Min Ho Seo ◽  
Daehyeon Choi ◽  
...  
Keyword(s):  
Big Data ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
Active Sites ◽  
Catalytic Properties ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Metal Dichalcogenides

This study establishes big data for the catalytic properties of two-dimensional metal-dichalcogenides (2D-TMDs) toward the hydrogen evolution reaction (HER). In addition to conventionally known active sites of edges, it proposes that terrace sites (or the basal plane) can be substantially activated for the HER.

The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst

2017 ◽  
Vol 19 (15) ◽  
pp. 10125-10132 ◽  
Author(s):  
Jinsong Wang ◽  
Jia Liu ◽  
Bao Zhang ◽  
Xiao Ji ◽  
Kui Xu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Hydrogen Adsorption ◽  
Low Cost ◽  
Transition Metal Dichalcogenides ◽  
Electrochemical Stability ◽  
Two Dimensional ◽  
Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides (TMDs) have been widely considered as potential hydrogen evolution reaction (HER) catalysts because of their low cost and good electrochemical stability in acid conditions.

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