Computational Screening of Defective Group IVA Monochalcogenides as Efficient Catalysts for Hydrogen Evolution Reaction

2019 ◽  
Vol 123 (18) ◽  
pp. 11791-11797 ◽  
Author(s):  
Qian Wu ◽  
Wei Wei ◽  
Xingshuai Lv ◽  
Baibiao Huang ◽  
Ying Dai
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Computational Screening ◽  
Group Iva

Carbides of group IVA, VA and VIA transition metals as alternative HER and ORR catalysts and support materials

2015 ◽  
Vol 3 (18) ◽  
pp. 10085-10091 ◽  
Author(s):  
Yagya N. Regmi ◽  
Gregory R. Waetzig ◽  
Kyle D. Duffee ◽  
Samantha M. Schmuecker ◽  
James M. Thode ◽  
...  
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Reduction Reaction ◽  
Support Materials ◽  
Group Iva

Nano-carbides were synthesized and tested as catalysts and supports for hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR).

scholarly journals Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Zhoulan Zeng ◽  
Xingzhu Chen ◽  
Kaiyi Weng ◽  
Yang Wu ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Computational Screening ◽  
Double Transition ◽  
Catalytic Sites ◽  
Screening Study ◽  
The Stability

AbstractTwo-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔGH) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.

A crystalline–amorphous Ni–Ni(OH)2 core–shell catalyst for the alkaline hydrogen evolution reaction

2020 ◽  
Vol 8 (44) ◽  
pp. 23323-23329
Author(s):  
Jing Hu ◽  
Siwei Li ◽  
Yuzhi Li ◽  
Jing Wang ◽  
Yunchen Du ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Core Shell ◽  
Alkaline Conditions

Crystalline–amorphous Ni–Ni(OH)2 core–shell assembled nanosheets exhibit outstanding electrocatalytic activity and stability for hydrogen evolution under alkaline conditions.

Cobaloxime-Based Double Complex Salts as Efficient and Versatile Catalysts for the Light-Driven Hydrogen Evolution Reaction

2020 ◽  
Author(s):  
Elisabeth Hofmeister ◽  
Jisoo Woo ◽  
Tobias Ullrich ◽  
Lydia Petermann ◽  
Kevin Hanus ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
Cobalt Complexes ◽  
Spectroscopic Studies ◽  
Double Complex ◽  
Double Complex Salts ◽  
Noble Metal Catalysts ◽  
Reduction Potentials ◽  
Complex Salts

Cobaloximes and their BF<sub>2</sub>-bridged analogues have emerged as promising non-noble metal catalysts for the photocatalytic hydrogen evolution reaction (HER). Herein we report the serendipitous discovery that double complex salts such as [Co(dmgh)<sub>2</sub>py<sub>2</sub>]<sup>+</sup>[Co(dmgBPh<sub>2</sub>)<sub>2</sub>Cl<sub>2</sub>]<sup>-</sup> can be obtained in good yields by treatment of commercially available [Co(dmgh)<sub>2</sub>pyCl] with triarylboranes. A systematic study on the use of such double complex salts and their single salts with simple counterions as photocatalysts revealed HER activities comparable or superior to existing cobaloxime catalysts and suggests ample opportunities for this compound class in catalyst/photosensitizer dyads and immobilized architectures. Preliminary electrochemical and spectroscopic studies indicate that one key advantage of these charged cobalt complexes is that the reduction potentials as well as the electrostatic interaction with charged photosensitizers can be tuned.

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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