First-principles modeling of the hydrogen evolution reaction and its application in electrochemical corrosion of Mg

2020 ◽  
Vol 183 ◽  
pp. 377-389 ◽  
Author(s):  
Hui Ma ◽  
Liping Wu ◽  
Chen Liu ◽  
Mingfeng Liu ◽  
Changgang Wang ◽  
...  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin

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....


2018 ◽  
Vol 20 (20) ◽  
pp. 13757-13764 ◽  
Author(s):  
Yanfeng Ma ◽  
Guangtao Yu ◽  
Ting Wang ◽  
Chenghui Zhang ◽  
Xuri Huang ◽  
...  

A deep understanding of HER catalytic activity of tungsten phosphide at the atomic level and its effective improvement by introducing a monovacancy.


2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  

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.


Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1460
Author(s):  
Sajjad Hussain ◽  
Jinwoong Chae ◽  
Kamran Akbar ◽  
Dhanasekaran Vikraman ◽  
Linh Truong ◽  
...  

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.


Author(s):  
Ta-Wei Wang ◽  
Tan-Ling Wang ◽  
Wan-Jou Chou ◽  
Li-Fan Wu ◽  
Shi-Hsin Lin

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...


2020 ◽  
Vol 8 (37) ◽  
pp. 19522-19532
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song

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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