Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations

2021 ◽  
Author(s):  
Wei-Che Tseng ◽  
Chia-Wei Chang ◽  
Chao-Cheng Kaun ◽  
Yen-Hsun Su
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Metal Nanoparticle ◽  
First Principles Calculations ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution

Chalcogen-vacancy group VI transition metal dichalcogenide nanosheets for electrochemical and photoelectrochemical hydrogen evolution

2021 ◽  
Vol 9 (1) ◽  
pp. 101-109
Author(s):  
In Hye Kwak ◽  
Ik Seon Kwon ◽  
Jong Hyun Lee ◽  
Young Rok Lim ◽  
Jeunghee Park
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Photoelectrochemical Cells ◽  
Transition Metal Dichalcogenide ◽  
Group Vi ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution

Chalcogen vacancies of MoS2, MoSe2, WS2, and WSe2 nanosheets enhanced the catalytic hydrogen evolution reaction in solar photoelectrochemical cells.

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

Intercalation of cobaltocene into WS2 nanosheets for enhanced catalytic hydrogen evolution reaction

2019 ◽  
Vol 7 (14) ◽  
pp. 8101-8106 ◽  
Author(s):  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Ik Seon Kwon ◽  
Yun Chang Park ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution ◽  
Ws2 Nanosheets

Cobaltocene-intercalated WS2 nanosheets exhibit excellent catalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

scholarly journals Fabrication of Robust Hydrogen Evolution Reaction Electrocatalyst Using Ag2Se by Vacuum Evaporation

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1460
Author(s):  
Sajjad Hussain ◽  
Jinwoong Chae ◽  
Kamran Akbar ◽  
Dhanasekaran Vikraman ◽  
Linh Truong ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Hydrogen Generation ◽  
Low Cost ◽  
First Principles Calculations ◽  
Electrochemical Surface Area ◽  
Complex Catalyst ◽  
Catalyst Synthesis

Much research has been done on reliable and low-cost electrocatalysts for hydrogen generation by water splitting. In this study, we synthesized thin films of silver selenide (Ag2Se) using a simple thermal evaporation route and demonstrated their electrocatalytic hydrogen evolution reaction (HER) activity. The Ag2Se catalysts show improved electrochemical surface area and good HER electrocatalytic behavior (367 mV overpotential @ 10 mA·cm−2, exchange current density: ~1.02 × 10−3 mA·cm−2, and Tafel slope: 53 mV·dec−1) in an acidic medium). The reliability was checked in 0.5 M sulfuric acid over 20 h. Our first-principles calculations show the optimal energy of hydrogen adsorption, which is consistent with experimental results. The works could be further extended for finding a new catalyst by associating the selenide, sulfide or telluride-based materials without complex catalyst synthesis procedures.

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...

Catalytic Hydrogen Evolution Reaction Enhancement on Vertically Aligned MoS 2 by Synergistic Addition of Silver and Palladium

2020 ◽  
Vol 7 (20) ◽  
pp. 4224-4232
Author(s):  
Itai Gerlitz ◽  
Mor Fiegenbaum‐Raz ◽  
Maya Bar‐Sadan ◽  
Hagai Cohen ◽  
Ariel Ismach ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Catalytic Hydrogen ◽  
Vertically Aligned ◽  
Catalytic Hydrogen Evolution

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.

scholarly journals Synergizing Cu Dimer and N atoms in Graphene Towards an Active Catalyst for Hydrogen Evolution Reaction

2021 ◽  
Author(s):  
Jing Yang ◽  
Zhi Gen Yu ◽  
Yong-Wei Zhang
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Active Catalyst ◽  
Single Atom ◽  
First Principles Calculations

Moving forward from single atom catalysts, here we propose Cu mers coordinated with N atoms in graphene as a potential catalyst for hydrogen evolution reaction (HER) using first-principles calculations. Our...

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