Single-Metal Atom Anchored on Boron Monolayer (β12) as an Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions: A First-Principles Study

2019 ◽  
Vol 123 (7) ◽  
pp. 4274-4281 ◽  
Author(s):  
Hao-Ran Zhu ◽  
Yan-Ling Hu ◽  
Shi-Hao Wei ◽  
Da-Yin Hua
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
Ambient Conditions ◽  
Nitrogen Reduction ◽  
First Principles Study

Boron-decorated C9N4 monolayers as promising metal-free catalysts for electrocatalytic nitrogen reduction reaction: a first-principles study

2020 ◽  
Vol 44 (2) ◽  
pp. 422-427 ◽  
Author(s):  
Jing Zhang ◽  
Yameng Zhao ◽  
Zhi Wang ◽  
Gui Yang ◽  
Junlong Tian ◽  
...  
Keyword(s):  
Electron Mobility ◽  
First Principles ◽  
Reduction Reaction ◽  
Nodal Line ◽  
High Electron ◽  
Ambient Conditions ◽  
High Electron Mobility ◽  
Nitrogen Reduction ◽  
Metal Free ◽  
First Principles Study

B decoration enables C9N4 monolayer, a novel nodal-line semimetal with high electron mobility, to efficiently catalyze electrocatalytic nitrogen reduction reaction under ambient conditions.

CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽  
2021 ◽  
Author(s):  
Hongping Zhang ◽  
Run Zhang ◽  
Chenghua Sun ◽  
Yan Jiao ◽  
Yaping Zhang
Keyword(s):  
Carbon Dioxide ◽  
Metal Atom ◽  
First Principles ◽  
Materials Science ◽  
2D Materials ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

Adsorption of 3d transition-metal atom on InSe monolayer: A first-principles study

2018 ◽  
Vol 150 ◽  
pp. 33-41 ◽  
Author(s):  
Weiwei Ju ◽  
Tongwei Li ◽  
Qingxiao Zhou ◽  
Haisheng Li ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Study

Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

2021 ◽  
Author(s):  
Liu Guo ◽  
Rui Li ◽  
Jiawei Jiang ◽  
Ji-Jun Zou ◽  
Wenbo Mi
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Active Center ◽  
Metal Atom ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

First-Principles Study on the Structural, Electronic and Elastic Properties of Alloyed Austenite with Co and Ni

2012 ◽  
Vol 503-504 ◽  
pp. 684-687
Author(s):  
Z. Q. Lv ◽  
Z. P. Shi ◽  
Y. Li
Keyword(s):  
Crystal Structure ◽  
Elastic Properties ◽  
First Principles ◽  
Orthorhombic Structure ◽  
Ambient Conditions ◽  
First Principles Study ◽  
Crystal Type ◽  
Cubic Structure ◽  
Alloyed Austenite

The crystal structure of alloyed austenite distorted after Ni and Co replaced Fe. The crystal type of austenite changed from cubic structure to tetragon or orthorhombic structure due to the influence of Co and Ni. The ratio (B/G) for γ-Fe (C) is equal to 2.841, which is higher than that for other alloyed austenite with Co and Ni. The workability of alloyed austenite with Co and Ni are poorer than γ-Fe (C). The formation of alloyed austenite needs more energy than γ-Fe (C) at ambient conditions.

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