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

First-principles study of catalytic activity of W-doped cobalt phosphide toward the hydrogen evolution reaction

2020 ◽  
Vol 41 (11) ◽  
pp. 1698-1705
Author(s):  
Cehuang Fu ◽  
Xiaohui Yan ◽  
Lijun Yang ◽  
Shuiyun Shen ◽  
Liuxuan Luo ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Cobalt Phosphide ◽  
First Principles Study

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation

2018 ◽  
Vol 20 (20) ◽  
pp. 13757-13764 ◽  
Author(s):  
Yanfeng Ma ◽  
Guangtao Yu ◽  
Ting Wang ◽  
Chenghui Zhang ◽  
Xuri Huang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Deep Understanding ◽  
Atomic Level ◽  
Highly Efficient ◽  
Tungsten Phosphide

A deep understanding of HER catalytic activity of tungsten phosphide at the atomic level and its effective improvement by introducing a monovacancy.

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

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.

Transition metal doping activated basal-plane catalytic activity of two-dimensional 1T’-ReS2 for hydrogen evolution reaction: a first-principles calculation study

Nanoscale ◽  
2019 ◽  
Vol 11 (21) ◽  
pp. 10402-10409 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyong Xu ◽  
Jingguo Hu ◽  
Liang Ma
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
First Principles Calculation ◽  
Transition Metal Doping ◽  
Two Dimensional ◽  
Cr Doping

Non-noble transition metals Mo and Cr doping greatly enhances the basal-plane catalytic activity of two-dimensional 1T′-ReS2 for hydrogen evolution reaction as comparable with those of Pt-doping.

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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