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.

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.

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....

Modulation of electronic structures in two-dimensional electrocatalysts for the hydrogen evolution reaction

2020 ◽  
Vol 56 (80) ◽  
pp. 11910-11930 ◽  
Author(s):  
Junfeng Xie ◽  
Jindi Qi ◽  
Fengcai Lei ◽  
Yi Xie
Keyword(s):  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electronic Structures ◽  
Water Electrolysis ◽  
Two Dimensional

The electrocatalytic hydrogen evolution reaction (HER) has attracted substantial attention owing to its important role in realizing economic and sustainable hydrogen production via water electrolysis.

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...

scholarly journals Hydrogen evolution reaction at the interfaces of two-dimensional lateral heterostructures: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (63) ◽  
pp. 38484-38489
Author(s):  
Huimin Hu ◽  
Jin-Ho Choi
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Synergetic Effects

Owing to the synergetic effects of different two-dimensional (2D) materials, 2D heterostructures have recently attracted much attention in the field of catalysis.

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.

scholarly journals Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

2021 ◽  
Author(s):  
Hengyue Xu
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Electronic Structures ◽  
Rational Design ◽  
High Efficiency ◽  
First Principles Calculation ◽  
Core Shell ◽  
Surface Geometry ◽  
Geometric Structures

Nanoclusters have broad prospects in the application of hydrogen evolution reaction (HER) electrocatalysis. Its high specific surface area, surface geometry effect, electronic properties, and quantum size effect often make the nanoclusters have higher activity than ordinary electrocatalytic materials. However, it is still challenging to design and regulate nanoclusters and make them have better HER performance. In this work, through first-principles calculation from geometric structures to electronic structures, we try to understand the basic physical and chemical properties and HER performance of nanoclusters composed of transition metals Co and Ni. We optimize the electronic structure and promote effective charge transfer by adjusting the size of nanoclusters and constructing core-shell alloying. First-principles studies reveal that the geometric size and electronic structures of Co-Ni nanoclusters can significantly affect the performance of the hydrogen evolution reaction. We found that Co@Ni12 (|ΔGH*|=0.01eV) shows the best HER performance. The Gibbs free energy of hydrogen adsorption of Co-Ni nanoclusters is positively related to the size of the clusters, and the ΔGH* can be adjusted within a certain range by changing the electronic structures of the clusters. Our research helps to understand and design high-efficiency nanocluster electrocatalysts, paving the way for the rational design and synthesis of advanced electrocatalysts for HER.

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