Ultralow Overpotential of Hydrogen Evolution Reaction using Fe‐Doped Defective Graphene: A Density Functional Study

ChemCatChem ◽  
2018 ◽  
Vol 10 (19) ◽  
pp. 4450-4455 ◽  
Author(s):  
Juhyung Lim ◽  
Seoin Back ◽  
Changhyeok Choi ◽  
Yousung Jung
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Defective Graphene

Tuning the activity of the inert MoS2 surface via graphene oxide support doping towards chemical functionalization and hydrogen evolution: a density functional study

2018 ◽  
Vol 20 (3) ◽  
pp. 1861-1871 ◽  
Author(s):  
Shaobin Tang ◽  
Weihua Wu ◽  
Shiyong Zhang ◽  
Dongnai Ye ◽  
Ping Zhong ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Chemical Functionalization ◽  
Oxide Support

A N-doped GO support effectively tunes the activity of the inert MoS2 surface towards chemical functionalization and the hydrogen evolution reaction (HER).

Density Functional Study of Hydrogen Evolution on Cobalt-Embedded Carbon Nanotubes: Effects of Doping and Surface Curvature

2018 ◽  
Vol 1 (11) ◽  
pp. 6258-6268 ◽  
Author(s):  
Lianming Zhao ◽  
Sheng Guo ◽  
Haijun Liu ◽  
Houyu Zhu ◽  
Saifei Yuan ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Surface Curvature ◽  
Functional Study ◽  
Density Functional Study

Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study

2014 ◽  
Vol 16 (26) ◽  
pp. 13156-13164 ◽  
Author(s):  
Charlie Tsai ◽  
Karen Chan ◽  
Frank Abild-Pedersen ◽  
Jens K. Nørskov
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Electrochemical Reaction ◽  
Atomic Scale ◽  
Functional Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Active Edge

Density functional theory is used to derive atomic scale insights into MoSe2 and WSe2 catalysts under electrochemical reaction conditions.

scholarly journals Nitrogen electroreduction and hydrogen evolution on cubic molybdenum carbide: a density functional study

2018 ◽  
Vol 20 (21) ◽  
pp. 14679-14687 ◽  
Author(s):  
Ivana Matanovic ◽  
Fernando H. Garzon
Keyword(s):  
Hydrogen Evolution ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Functional Study ◽  
Density Functional Study

The (111) surface of cubic MoC was found to be active for nitrogen electroreduction to ammonia via an associative Heyrovsky path.

2,2’-Dipyridylamine as Organic Molecular Electrocatalyst for Hydrogen Evolution Reaction in Acidic Electrolytes

2019 ◽  
Author(s):  
Xi Yin ◽  
Ling Lin ◽  
Hoon T. Chung ◽  
Ulises Martinez ◽  
Andrew M. Baker ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Low Cost ◽  
Membrane Electrode Assembly ◽  
Carbon Surface ◽  
Membrane Electrode ◽  
Durability Test ◽  
Onset Potential ◽  
Precious Metal Catalysts

Finding a low-cost and stable electrocatalyst for hydrogen evolution reaction (HER) as a replacement for scarce and expensive precious metal catalysts has attracted significant interest from chemical and materials research communities. Here, we demonstrate an organic catalyst based on 2,2’-dipyridylamine (dpa) molecules adsorbed on carbon surface, which shows remarkable hydrogen evolution activity and performance durability in strongly acidic polymer electrolytes without involving any metal. The HER onset potential at dpa adsorbed on carbon has been found to be less than 50 mV in sulfuric acid and in a Nafion-based membrane electrode assembly (MEA). At the same time, this catalyst has shown no performance loss in a 60-hour durability test. The HER reaction mechanisms and the low onset overpotential in this system are revealed based on electrochemical study. Density functional theory (DFT) calculations suggest that the pyridyl-N functions as the active site for H adsorption with a free energy of -0.13 eV, in agreement with the unusually low onset overpotential for an organic molecular catalyst.<br>

2,2’-Dipyridylamine as Organic Molecular Electrocatalyst for Hydrogen Evolution Reaction in Acidic Electrolytes

2019 ◽  
Author(s):  
Xi Yin ◽  
Ling Lin ◽  
Hoon T. Chung ◽  
Ulises Martinez ◽  
Andrew M. Baker ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Low Cost ◽  
Membrane Electrode Assembly ◽  
Carbon Surface ◽  
Membrane Electrode ◽  
Durability Test ◽  
Onset Potential ◽  
Precious Metal Catalysts

Finding a low-cost and stable electrocatalyst for hydrogen evolution reaction (HER) as a replacement for scarce and expensive precious metal catalysts has attracted significant interest from chemical and materials research communities. Here, we demonstrate an organic catalyst based on 2,2’-dipyridylamine (dpa) molecules adsorbed on carbon surface, which shows remarkable hydrogen evolution activity and performance durability in strongly acidic polymer electrolytes without involving any metal. The HER onset potential at dpa adsorbed on carbon has been found to be less than 50 mV in sulfuric acid and in a Nafion-based membrane electrode assembly (MEA). At the same time, this catalyst has shown no performance loss in a 60-hour durability test. The HER reaction mechanisms and the low onset overpotential in this system are revealed based on electrochemical study. Density functional theory (DFT) calculations suggest that the pyridyl-N functions as the active site for H adsorption with a free energy of -0.13 eV, in agreement with the unusually low onset overpotential for an organic molecular catalyst.<br>

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