Surface Modifications of Ti2 CO2 for Obtaining High Hydrogen Evolution Reaction Activity and Conductivity: A Computational Approach

ChemPhysChem ◽  
2018 ◽  
Vol 19 (24) ◽  
pp. 3380-3387 ◽  
Author(s):  
Shuo Wang ◽  
Liang Chen ◽  
Yang Wu ◽  
Qiuju Zhang
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Surface Modifications ◽  
Computational Approach ◽  
High Hydrogen

Design and optimization of cobalt-encapsulating vertical graphene nano-hills for hydrogen evolution reaction

2019 ◽  
Vol 7 (28) ◽  
pp. 17046-17052 ◽  
Author(s):  
Sanjib Baran Roy ◽  
Sahng-Kyoon Jerng ◽  
Kamran Akbar ◽  
Jae Ho Jeon ◽  
Linh Truong ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Synergistic Effects ◽  
High Hydrogen ◽  
Design And Optimization

Cobalt-encapsulating vertical graphene nano-hills exhibit high hydrogen evolution reaction activity because of the synergistic effects of curvature and doping.

scholarly journals On the electronic structure and hydrogen evolution reaction activity of platinum group metal-based high-entropy-alloy nanoparticles

2020 ◽  
Vol 11 (47) ◽  
pp. 12731-12736 ◽  
Author(s):  
Dongshuang Wu ◽  
Kohei Kusada ◽  
Tomokazu Yamamoto ◽  
Takaaki Toriyama ◽  
Syo Matsumura ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Platinum Group Metal ◽  
High Entropy Alloy ◽  
Band Spectrum ◽  
Alloy Nanoparticles ◽  
Valence Band Spectrum ◽  
High Hydrogen ◽  
High Entropy

RuRhPdIrPt high-entropy-alloy nanoparticles with a broad and featureless valence band spectrum show high hydrogen evolution reaction activity.

Achieving high hydrogen evolution reaction activity of a Mo2C monolayer

2020 ◽  
Vol 22 (45) ◽  
pp. 26189-26199
Author(s):  
Huan Lou ◽  
Tong Yu ◽  
Jiani Ma ◽  
Shoutao Zhang ◽  
Aitor Bergara ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Stability ◽  
Low Cost ◽  
Two Dimensional ◽  
High Hydrogen

Two-dimensional Mo2C materials (1T and 2H phases) have emerged as promising electrocatalysts for the hydrogen evolution reaction (HER) due to their low cost, inherent metallicity, and high stability.

scholarly journals Surface Modifications of 2D-Ti3C2O2 by Nonmetal Doping for Obtaining High Hydrogen Evolution Reaction Activity: A Computational Approach

Catalysts ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 161
Author(s):  
Fangtao Li ◽  
Xiaoxu Wang ◽  
Rongming Wang
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Low Cost ◽  
Level Shift ◽  
High Hydrogen ◽  
Catalytic Active Sites

As a typical two-dimensional (2D) MXene, Ti3C2O2 has been considered as a potential material for high-performance hydrogen evolution reaction (HER) catalyst, due to its anticorrosion and hydrophilic surface. However, it is still a challenge to improve the Ti3C2O2 surficial HER catalytic activity. In this work, we investigated the HER activity of Ti3C2O2 after the surface was doped with S, Se, and Te by the first principles method. The results indicated that the HER activity of Ti3C2O2 is improved after being doped with S, Se, Te because the Gibbs free energy of hydrogen adsorption (ΔGH) is increased from −2.19 eV to 0.08 eV. Furthermore, we also found that the ΔGH of Ti3C2O2 increased from 0.182 eV to 0.08 eV with the doping concentration varied from 5.5% to 16.7%. The HER catalytic activity improvement of Ti3C2O2 is attributed to the local crystal structure distortion in catalytic active sites and Fermi level shift leads to the p-d orbital hybridization. Our results pave a new avenue for preparing a low-cost and high performance HER catalyst.

Intermetallic compounds with high hydrogen evolution reaction performance: a case study of a MCo2 (M = Ti, Zr, Hf and Sc) series

2019 ◽  
Vol 55 (96) ◽  
pp. 14406-14409 ◽  
Author(s):  
Peng Zhang ◽  
Huai-Guo Xue ◽  
Nian-Tzu Suen
Keyword(s):  
Intermetallic Compounds ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Noble Metals ◽  
High Price ◽  
High Hydrogen ◽  
Reaction Performance

Noble metals (e.g., Ru, Ir and Pt) or their derivatives exhibit very appealing activity toward the hydrogen evolution reaction (HER), but their high price and low reserves impede their wide use.

Acetylenic bond-driven efficient hydrogen production of a graphdiyne based catalyst

2021 ◽  
Vol 5 (5) ◽  
pp. 2247-2254
Author(s):  
Ling Bai ◽  
Zhiqiang Zheng ◽  
Zhongqiang Wang ◽  
Feng He ◽  
Yurui Xue ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
High Hydrogen ◽  
Acetylenic Bond ◽  
Reaction Performance

3D acetylenic bonds distributing makes tetraphenyl methane substitute graphdiyne (TPM-GDY) show more active sites and high hydrogen evolution reaction performance.

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