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.

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.

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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.

Intercalated complexes of 1T′-MoS2 nanosheets with alkylated phenylenediamines as excellent catalysts for electrochemical hydrogen evolution

2019 ◽  
Vol 7 (5) ◽  
pp. 2334-2343 ◽  
Author(s):  
In Hye Kwak ◽  
Ik Seon Kwon ◽  
Hafiz Ghulam Abbas ◽  
Jaemin Seo ◽  
Gabin Jung ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Mos2 Nanosheets

Two-dimensional 1T′ phase MoS2 that was intercalated with a series of alkylated p-phenylenediamines exhibits excellent catalytic activity toward hydrogen evolution reaction, supported by first-principles calculations.

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.

Functionalization of two-dimensional 1T′-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study

2020 ◽  
Vol 22 (17) ◽  
pp. 9415-9423
Author(s):  
Jing Pan ◽  
Wannian Zhang ◽  
Xiaoyong Xu ◽  
Jingguo Hu
Keyword(s):  
Photocatalytic Activity ◽  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Surface Functionalization ◽  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Surface Ligands

Surface functionalization with polar ligands to tune band edges of two-dimensional 1T′-ReS2 and enhance its photocatalytic activity for hydrogen production.

Embedding tetrahedral 3d transition metal TM4 clusters into the cavity of two-dimensional graphdiyne to construct highly efficient and nonprecious electrocatalysts for hydrogen evolution reaction

2020 ◽  
Vol 22 (6) ◽  
pp. 3254-3263 ◽  
Author(s):  
Ruiqi Ku ◽  
Guangtao Yu ◽  
Jing Gao ◽  
Xuri Huang ◽  
Wei Chen
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Structural Stability ◽  
Hydrogen Evolution Reaction ◽  
High Catalytic Activity ◽  
Two Dimensional ◽  
Composite Nanostructures ◽  
Highly Efficient ◽  
High Structural Stability

Coupled with the high structural stability and good conductivity, all the new 2D composite nanostructures TM4@GDY (TM = Sc, Ti, Mn, Fe, Co, Ni and Cu) can uniformly exhibit considerably high catalytic activity for hydrogen evolution reaction.

scholarly journals Computational design of a switchable heterostructure electrocatalyst based on a two-dimensional ferroelectric In2Se3 material for the hydrogen evolution reaction

2021 ◽  
Author(s):  
Han Seul Kim
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Computational Design ◽  
Ferroelectric Material ◽  
Two Dimensional ◽  
Theoretical Design

The theoretical design of an ON–OFF switchable HER catalyst based on the two-dimensional ferroelectric material In2Se3 and transition metal cobalt.

First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

2021 ◽  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin
Keyword(s):  
Renewable Energy ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Energy Applications ◽  
Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

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