Understanding the effect of interfacial interaction on metal/metal oxide electrocatalysts for hydrogen evolution and hydrogen oxidation reactions on the basis of first-principles calculations

2020 ◽  
Vol 10 (14) ◽  
pp. 4743-4751 ◽  
Author(s):  
Xingqun Zheng ◽  
Li Li ◽  
Mingming Deng ◽  
Jing Li ◽  
Wei Ding ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Hydrogen Evolution ◽  
Surface Properties ◽  
First Principles ◽  
Hydrogen Oxidation ◽  
Interfacial Interaction ◽  
First Principles Calculations ◽  
Oxidation Reactions ◽  
Metal Metal

Interfacial M–O and M–TM interactions of M/TMO contribute differently to the surface properties and HER/HOR pathway.

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.

Tuning metal oxide defect chemistry by thermochemical quenching

2020 ◽  
Vol 22 (11) ◽  
pp. 6308-6317
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Low Temperature ◽  
Metal Oxide ◽  
Metal Oxides ◽  
First Principles ◽  
Growth Conditions ◽  
Defect Chemistry ◽  
First Principles Calculations

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

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...

Electrochemical Hydrogen Evolution at the Interface of Monolayer VS2 and Water from First-Principles Calculations

2018 ◽  
Vol 11 (3) ◽  
pp. 2944-2949 ◽  
Author(s):  
Qiaoqiao He ◽  
Xiaobo Chen ◽  
Shiqi Chen ◽  
Lu Liu ◽  
Fangwang Zhou ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
First Principles ◽  
First Principles Calculations

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.

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