Enhanced hydrogen evolution activity of phosphorus‐rich tungsten phosphide by cobalt‐doping: A comprehensive study of the active sites and electronic structure

2021 ◽  
Author(s):  
Yixuan Yang ◽  
Xiaoyu Feng ◽  
Zhizhong Liu ◽  
Xuming Zhang ◽  
Hao Song ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Active Sites ◽  
Cobalt Doping ◽  
Tungsten Phosphide ◽  
Comprehensive Study

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Addressable surface engineering for N-doped WS2 nanosheet arrays with abundant active sites and the optimal local electronic structure for enhanced hydrogen evolution reaction

Nanoscale ◽  
2020 ◽  
Vol 12 (44) ◽  
pp. 22541-22550
Author(s):  
Haiqing Wang ◽  
Zhongfei Xu ◽  
Zengfu Zhang ◽  
Shuxian Hu ◽  
Mingjun Ma ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Surface Engineering ◽  
Nanosheet Arrays ◽  
Local Electronic Structure

Engineering an addressable surface endows N doped WS2 nanosheet arrays with abundant active sites and an optimal local electronic structure for enhanced hydrogen evolution reaction.

Chemical etching manipulated local electronic structure upheaval of graphdiyne for efficient hydrogen evolution

2D Materials ◽  
2021 ◽  
Author(s):  
Kaikai Ma ◽  
Yunqi Zhao ◽  
Qingliang Liao ◽  
Zhaozhao Xiong ◽  
Xinting Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Chemical Etching ◽  
Active Sites ◽  
Theoretical Calculations ◽  
Great Expectation ◽  
Local Electronic Structure ◽  
A Current ◽  
Carbon Based

Abstract Graphdiyne (GDY), featured with unique sp2, sp-hybridized form and inherent inhomogeneous electron distribution, retains great expectation to be developed into highly efficient electrocatalysts for hydrogen evolution reaction (HER). However, the state-of-the-art GDY-based electrocatalysts still suffer from weak catalytic activity and sluggish reaction kinetics originating from the severe scarcity of in-plane active sites and insufficient electrical conductivity. Targeted at this bottleneck issue, electronic structure regulation, recognized as an extremely precise technical route, is promising to improve HER performances of carbon-based electrocatalysts. Herein, a facile controllable chemical etching strategy is well leveraged to introduce sp2-hybridized carbon-oxygen bonds (Csp2-O) into GDY for precise manipulation both of its electronic and spatial structures. Experimental results and theoretical calculations coherently manifest that Csp2-O introduction into GDY can not only induce its electronic structure upheaval to strengthen surface electron transport capability, but also trigger intensive carbon-oxygen p-p orbital hybridization to enhance the catalytic activity of acetylenic bond sites. As a result, the optimal GDY sample after etching delivers excellent HER performance with an overpotential of only 101 mV at a current density of 10 mA cm-2 and a low Tafel slope of 54 mV dec-1, which surpasses most of reported metal-free based electrocatalysts. This work provides a universal route for precise modulation of inherent electronic structure in GDY, and can be further extended to boost the overall performances of other carbon-based catalysts

Defect engineering in two-dimensional electrocatalysts for hydrogen evolution

Nanoscale ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 4283-4294 ◽  
Author(s):  
Junfeng Xie ◽  
Xueying Yang ◽  
Yi Xie
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Active Species ◽  
Multiple Roles ◽  
Two Dimensional ◽  
Defect Engineering

Defect engineering could provide rich active sites, optimized electronic structure and intimate anchoring of active species, displaying multiple roles in promoting the electrocatalytic hydrogen evolution reaction.

Cobalt doping of FePS3 promotes intrinsic active sites for the efficient hydrogen evolution reaction

Nanoscale ◽  
2020 ◽  
Vol 12 (27) ◽  
pp. 14459-14464 ◽  
Author(s):  
Shuang Wang ◽  
Beibei Xiao ◽  
Shijie Shen ◽  
Kai Song ◽  
Zhiping Lin ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Theoretical Calculations ◽  
Cobalt Doping

High HER activity FePS3 was constructed by doping of cobalt based on theoretical calculations that Co dopants improve H affinity on P sites and electrical conductivity.

scholarly journals Recent advances of MXenes as electrocatalysts for hydrogen evolution reaction

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Saishuai Bai ◽  
Meiqing Yang ◽  
Jizhou Jiang ◽  
Xiaomiao He ◽  
Jing Zou ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Active Surface ◽  
Active Surface Area ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Comprehensive Study

AbstractMXenes, an emerging two-dimensional (2D) transition metal carbides, nitrides and carbonitrides, have exhibited great potential as electrocatalysts for hydrogen evolution reaction (HER) due to the excellent characters, including excellent structural and chemical stability, superior electrical conductivity, and large active surface area. In this comprehensive study, firstly, the preparation advances of MXenes are systematically summarized. Then, the representative applications of MXenes-based HER electrocatalysts are introduced, from experimental and theoretical aspects. Thirdly, the strategies for improving HER catalytic activity of MXenes are demonstrated, such as optimizing active sites by termination modification and metal-atom doping, increasing active sites by fabricating various nanostructures. Finally, the existing challenges and new opportunities for MXenes-based electrocatalysts are also elucidated. This paper provides reference for the future development of new and efficient MXenes-based electrocatalysts for hydrogen production through water-splitting technology.

scholarly journals Ordered clustering of single atomic Te vacancies in atomically thin PtTe2 promotes hydrogen evolution catalysis

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xinzhe Li ◽  
Yiyun Fang ◽  
Jun Wang ◽  
Hanyan Fang ◽  
Shibo Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermal Treatment ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Catalytic Properties ◽  
Reactive Intermediates ◽  
Two Dimensional ◽  
Binding Strength ◽  
Highly Active

AbstractExposing and stabilizing undercoordinated platinum (Pt) sites and therefore optimizing their adsorption to reactive intermediates offers a desirable strategy to develop highly efficient Pt-based electrocatalysts. However, preparation of atomically controllable Pt-based model catalysts to understand the correlation between electronic structure, adsorption energy, and catalytic properties of atomic Pt sites is still challenging. Herein we report the atomically thin two-dimensional PtTe2 nanosheets with well-dispersed single atomic Te vacancies (Te-SAVs) and atomically well-defined undercoordinated Pt sites as a model electrocatalyst. A controlled thermal treatment drives the migration of the Te-SAVs to form thermodynamically stabilized, ordered Te-SAV clusters, which decreases both the density of states of undercoordinated Pt sites around the Fermi level and the interacting orbital volume of Pt sites. As a result, the binding strength of atomically defined Pt active sites to H intermediates is effectively reduced, which renders PtTe2 nanosheets highly active and stable in hydrogen evolution reaction.

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

Field Effect Modulation of Electrocatalytic Hydrogen Evolution at Back-Gated Two-Dimensional MoS2 Electrodes

2019 ◽  
Author(s):  
Yan Wang ◽  
Sagar Udyavara ◽  
Matthew Neurock ◽  
C. Daniel Frisbie
Keyword(s):  
Electric Field ◽  
Hydrogen Evolution ◽  
Active Sites ◽  
Density Functional ◽  
Electrode Materials ◽  
Density Functional Theory Calculations ◽  
Electronic Charge ◽  
Back Side ◽  
Gate Electrode ◽  
Conventional Manner

<div> <div> <div> <p> </p><div> <div> <div> <p>Electrocatalytic activity for hydrogen evolution at monolayer MoS2 electrodes can be enhanced by the application of an electric field normal to the electrode plane. The electric field is produced by a gate electrode lying underneath the MoS2 and separated from it by a dielectric. Application of a voltage to the back-side gate electrode while sweeping the MoS2 electrochemical potential in a conventional manner in 0.5 M H2SO4 results in up to a 140-mV reduction in overpotential for hydrogen evolution at current densities of 50 mA/cm2. Tafel analysis indicates that the exchange current density is correspondingly improved by a factor of 4 to 0.1 mA/cm2 as gate voltage is increased. Density functional theory calculations support a mechanism in which the higher hydrogen evolution activity is caused by gate-induced electronic charge on Mo metal centers adjacent the S vacancies (the active sites), leading to enhanced Mo-H bond strengths. Overall, our findings indicate that the back-gated working electrode architecture is a convenient and versatile platform for investigating the connection between tunable electronic charge at active sites and overpotential for electrocatalytic processes on ultrathin electrode materials.</p></div></div></div><br><p></p></div></div></div>

Sign in / Sign up

Export Citation Format

Share Document