Surface selectivity of Ni3S2 toward hydrogen evolution reaction: a first-principles study

2020 ◽  
Vol 22 (44) ◽  
pp. 25685-25694
Author(s):  
Bo Zhang ◽  
Xiuli Fu ◽  
Li Song ◽  
Xiaojun Wu
Keyword(s):  
Surface Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Catalytic Performance ◽  
Hydrogen Energy ◽  
First Principles Study

Exploring materials with high catalytic performance toward hydrogen evolution reaction (HER) is of importance for the development of clean hydrogen energy, and their surface structure is essential for this function.

Catalytic activity for hydrogen evolution reaction in square phase Janus MoSSe monolayer: A first-principles study

2021 ◽  
Vol 126 ◽  
pp. 114485
Author(s):  
Xiaoxiong Lai ◽  
Yunzhen Zhang ◽  
Yanan Zheng ◽  
Xinshuang Xiang ◽  
Han Ye ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
First Principles Study

scholarly journals Hydrogen evolution reaction at the interfaces of two-dimensional lateral heterostructures: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (63) ◽  
pp. 38484-38489
Author(s):  
Huimin Hu ◽  
Jin-Ho Choi
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Synergetic Effects

Owing to the synergetic effects of different two-dimensional (2D) materials, 2D heterostructures have recently attracted much attention in the field of catalysis.

C2N: an excellent catalyst for the hydrogen evolution reaction

2018 ◽  
Vol 20 (44) ◽  
pp. 27970-27974 ◽  
Author(s):  
Song Yu ◽  
Yong-Chao Rao ◽  
Hong-Hui Wu ◽  
Xiang-Mei Duan
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Catalytic Performance ◽  
First Principles Calculations ◽  
Metal Free

Based on first-principles calculations, we study the hydrogen evolution reaction (HER) on metal-free C2N and make efforts to improve its catalytic performance.

First-principles study of the catalytic properties of Co-doped molybdenum disulfide nanoribbons for the hydrogen evolution reaction

2020 ◽  
Vol 128 (4) ◽  
pp. 045307
Author(s):  
Yuzhuo Sun ◽  
Chenjia Li ◽  
Jinduo Zhang ◽  
Luyao Feng ◽  
Yongze Zhang ◽  
...  
Keyword(s):  
Molybdenum Disulfide ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Catalytic Properties ◽  
First Principles Study ◽  
Co Doped

scholarly journals Liquid-phase Exfoliated Two-dimensional Bi Nanosheet as a Durable Electrocatalyst for Hydrogen Evolution Reaction

2021 ◽  
Author(s):  
Chenguang Duan ◽  
Huating Liu ◽  
Zongyu Huang ◽  
Hui Qiao ◽  
Yang Zhou ◽  
...  
Keyword(s):  
Liquid Phase ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Large Scale ◽  
Hydrogen Adsorption ◽  
Theoretical Calculations ◽  
Cost Effective ◽  
Catalytic Performance ◽  
Hydrogen Energy ◽  
Two Dimensional

Abstract Electrocatalytic hydrogen evolution is an exercisable way to achieve large-scale application of hydrogen energy. It is of great significance to develop an effect, stable and cost-effective electrocatalyst. Here, we applied the two-dimensional (2D) bismuth (Bi) to the electrocatalytic hydrogen evolution, and proposed the strategies to enhance the catalytic performance of the catalyst. The exfoliated Bi nanosheets via sonication assisted liquid-phase exfoliation display higher electrocatalytic activity (overpotential of -958 mV vs RHE at 10 mA cm− 2) compared to the bulk counterpart. Theoretical calculations about Gibbs free energy from the hydrogen adsorption for 1 layer, 2 layers and 5 layers Bi also manifest the decrease of thickness is favorable for hydrogen evolution reaction (HER). To further evaluate the electrocatalytic performance of Bi nanosheets, the typical parameters measured in different H+ concentration (C[H+]) are carried out. The improved catalytic activity obtained in 0.5 M H2SO4 is attributed to enhancing the hydrogen adsorption and accelerating the charge transport on the surface of catalyst. Moreover, the durability of Bi nanosheets electrode has been texted, where the current is not evident fluctuation during the 40000 s electrolysis measurement indicating its excellent stability. The present work expands the application of Bi in the catalysis and provides the simple strategies to improve its hydrogen evolution performance.

scholarly journals Hydrogen adsorption mechanism on single-layer MoSe2 for hydrogen evolution reaction: First-principles study

2018 ◽  
Vol 67 (21) ◽  
pp. 217102
Author(s):  
Xu Zi-Wei ◽  
Shi Chang-Shuai ◽  
Zhao Guang-Hui ◽  
Wang Ming-Yuan ◽  
Liu Gui-Wu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Single Layer ◽  
First Principles Study
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