Algorithm screening to accelerate discovery of 2D metal-free electrocatalysts for hydrogen evolution reaction

2019 ◽  
Vol 7 (33) ◽  
pp. 19290-19296 ◽  
Author(s):  
Sai Yao ◽  
Xu Zhang ◽  
An Chen ◽  
Zihe Zhang ◽  
Menggai Jiao ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
2D Material ◽  
Metal Free ◽  
Dft Computations ◽  
Highly Efficient

By using algorithm screening and DFT computations, we establish a method to accelerate the search for highly efficient HER metal-free catalysts, and a novel metal-free 2D material, a C3N monolayer, is proposed as an efficient HER catalyst.

Electropolymerized supermolecule derived N, P co-doped carbon nanofiber networks as a highly efficient metal-free electrocatalyst for the hydrogen evolution reaction

2016 ◽  
Vol 4 (36) ◽  
pp. 13726-13730 ◽  
Author(s):  
Dafeng Yan ◽  
Shuo Dou ◽  
Li Tao ◽  
Zhijuan Liu ◽  
Zhigang Liu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Carbon Nanofiber ◽  
Metal Free ◽  
Highly Efficient ◽  
Co Doped

Electropolymerized supermolecule derived N, P co-doped carbon as a highly efficient metal-free HER catalyst.

Confined growth of MoSe2 nanosheets in N-doped carbon shell with hierarchical porous structure for efficient hydrogen evolution

2019 ◽  
Vol 3 (9) ◽  
pp. 2409-2416 ◽  
Author(s):  
Zhiqian Cao ◽  
Haibo Hu ◽  
Mingzai Wu ◽  
Chuanjun Tu ◽  
Dawei Zhang ◽  
...  
Keyword(s):  
Porous Structure ◽  
Hydrogen Evolution ◽  
Noble Metal ◽  
Hydrogen Evolution Reaction ◽  
Carbon Shell ◽  
Hierarchical Porous Structure ◽  
Metal Free ◽  
Highly Efficient ◽  
Hierarchical Porous ◽  
Confined Growth

Construction of a reasonable composite architecture to enhance the robustness, alleviate the aggregation, and simultaneously improve the intrinsic poor conductivity is the key to realizing the synthesis of highly efficient noble-metal-free MoSe2-based electrocatalysts for the hydrogen evolution reaction (HER).

P- or S-Doped Graphdiyne as a Superior Metal-Free Electrocatalyst for Hydrogen Evolution Reaction: A Computational Study

2021 ◽  
Author(s):  
Siyao Wang ◽  
Dongxu Jiao ◽  
Jingwei Liu ◽  
Jing-Xiang Zhao ◽  
Yongchen Shang
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Hydrogen Generation ◽  
Computational Study ◽  
Functional Theory ◽  
Metal Free ◽  
Dft Computations

Searching for stable, efficient, and inexpensive metal-free electrocatalysts for hydrogen evolution reaction (HER) is crucial for sustainable hydrogen generation. Herein, by means of density functional theory (DFT) computations, we proposed...

K0.4TaO2.4F0.6 Nanocubes as Highly Efficient Noble Metal-Free Electrocatalysts for Hydrogen Evolution Reaction in Acidic Media

2017 ◽  
Vol 245 ◽  
pp. 193-200 ◽  
Author(s):  
Xin Yue ◽  
Chengyong Zhong ◽  
Shangli Huang ◽  
Yanshuo Jin ◽  
Chunyong He ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Noble Metal ◽  
Hydrogen Evolution Reaction ◽  
Acidic Media ◽  
Metal Free ◽  
Highly Efficient

Functionalization of Graphite with the Diels–Alder Reaction to Fabricate Metal‐Free Electrocatalysts for Highly Efficient Hydrogen Evolution Reaction

2018 ◽  
Vol 3 (46) ◽  
pp. 13070-13075 ◽  
Author(s):  
Amir Abdolmaleki ◽  
Shadpour Mallakpour ◽  
Manzar Mahmoudian ◽  
Saeedeh Kamali ◽  
Mohammad Zhiani ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Alder Reaction ◽  
Diels Alder ◽  
Metal Free ◽  
Highly Efficient ◽  
Diels Alder Reaction
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