Effects of a Ni cocatalyst on the photocatalytic hydrogen evolution reaction of anatase TiO2 by first-principles calculations

2020 ◽  
Vol 44 (14) ◽  
pp. 5428-5437 ◽  
Author(s):  
Ping Zhuang ◽  
Haiying Yue ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Free Energy ◽  
Hydrogen Evolution ◽  
Gibbs Free Energy ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Photocatalytic Hydrogen Evolution

Loading Nin clusters on anatase TiO2 surfaces remarkably reduces the Gibbs free energy of the photocatalytic hydrogen evolution reaction.

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.

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...

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...

scholarly journals Monolayer triphosphates MP3 (M = Sn, Ge) with excellent basal catalytic activity for hydrogen evolution reaction

Nanoscale ◽  
2019 ◽  
Vol 11 (25) ◽  
pp. 12210-12219 ◽  
Author(s):  
Hong-Hui Wu ◽  
He Huang ◽  
Jie Zhong ◽  
Song Yu ◽  
Qiaobao Zhang ◽  
...  
Keyword(s):  
Free Energy ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Gibbs Free Energy ◽  
Hydrogen Evolution Reaction ◽  
2D Materials ◽  
Future Application

The desirable properties of 2D GeP3 and SnP3 for catalyzing HER with nearly zero Gibbs free energy render both 2D materials as potential candidates for future application in electrocatalysis.

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...

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