Optimization of photocarrier dynamics and activity in phosphorene with intrinsic defects for nitrogen fixation

2020 ◽  
Vol 8 (39) ◽  
pp. 20570-20580
Author(s):  
Wei Pei ◽  
Si Zhou ◽  
Jijun Zhao ◽  
Yi Du ◽  
Shi Xue Dou
Keyword(s):  
Nitrogen Fixation ◽  
Point Defects ◽  
Basal Plane ◽  
Reduction Reaction ◽  
Intrinsic Defects ◽  
Nitrogen Reduction ◽  
Typical Point

The typical point defects in phosphorene were exploited to activate its basal plane and optimally modulate the photocarrier dynamics for solar-driven nitrogen reduction reaction.

Activated basal planes of WS2 by intrinsic defects as catalysts for the electrocatalytic nitrogen reduction reaction

2019 ◽  
Vol 7 (45) ◽  
pp. 25961-25968 ◽  
Author(s):  
Xue Yao ◽  
Zhiwen Chen ◽  
Yaru Wang ◽  
Xingyou Lang ◽  
Wang Gao ◽  
...  
Keyword(s):  
Basal Plane ◽  
Reduction Reaction ◽  
Intrinsic Defects ◽  
Nitrogen Reduction

Electrocatalytic nitrogen reduction reaction on activated basal plane of WS2 with a low potential of −0.24 V.

scholarly journals Fe3 Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation

Catalysts ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 974
Author(s):  
Bing Han ◽  
Haihong Meng ◽  
Fengyu Li ◽  
Jingxiang Zhao
Keyword(s):  
Nitrogen Fixation ◽  
First Principles ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Ammonia Gas ◽  
Nitrogen Reduction ◽  
Single Cluster ◽  
Excellent Catalytic Performance ◽  
Production Of Ammonia

Under the current double challenge of energy and the environment, an effective nitrogen reduction reaction (NRR) has become a very urgent need. However, the largest production of ammonia gas today is carried out by the Haber–Bosch process, which has many disadvantages, among which energy consumption and air pollution are typical. As the best alternative procedure, electrochemistry has received extensive attention. In this paper, a catalyst loaded with Fe3 clusters on the two-dimensional material C2N (Fe3@C2N) is proposed to achieve effective electrochemical NRR, and our first-principles calculations reveal that the stable Fe3@C2N exhibits excellent catalytic performance for electrochemical nitrogen fixation with a limiting potential of 0.57 eV, while also suppressing the major competing hydrogen evolution reaction. Our findings will open a new door for the development of non-precious single-cluster catalysts for effective nitrogen reduction reactions.

Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts

2020 ◽  
Vol 8 (10) ◽  
pp. 5209-5216 ◽  
Author(s):  
Mohammad Zafari ◽  
Deepak Kumar ◽  
Muhammad Umer ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
High Throughput ◽  
High Throughput Screening ◽  
Reduction Reaction ◽  
Single Atom ◽  
Nitrogen Reduction ◽  
Computational Burden ◽  
Boron Doped

Machine learning (ML) methods would significantly reduce the computational burden of catalysts screening for nitrogen reduction reaction (NRR).

High Performance PdxCuy Bimetal Catalysts With Adjustable Faraday Current Efficiency for Nitrogen Fixation

2021 ◽  
Author(s):  
Hongxi Zhang ◽  
Zengyao Wang ◽  
Jianfeng Shen ◽  
Mingxin Ye
Keyword(s):  
Nitrogen Fixation ◽  
Current Efficiency ◽  
Atmospheric Pressure ◽  
High Performance ◽  
Room Temperature ◽  
Product Yield ◽  
Reduction Reaction ◽  
Low Density ◽  
Nitrogen Reduction

The electro-catalytic nitrogen reduction reaction (NRR) at room temperature and atmospheric pressure had a great potential in NH3 production, but the low product yield because of the low density of...

Synergistic Nb3c and Sn4c-Nb5c dimer over SnNb2O6 nanosheets to boost electrocatalytic nitrogen fixation

2021 ◽  
Author(s):  
Xiaotian Li ◽  
Ye Tian ◽  
Xiaomiao Wang ◽  
Ya-li Guo ◽  
Ke Chu
Keyword(s):  
Nitrogen Fixation ◽  
High Efficiency ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Nitrogen Reduction

Electrochemical nitrogen reduction reaction (NRR) provides a promising route for energy-effective and sustainable ammonia synthesis, while developing high-efficiency NRR electrocatalysts is extremely desirable. Here we first exploited foordite SnNb2O6 nanosheets...

Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

2020 ◽  
Vol 22 (25) ◽  
pp. 13981-13988 ◽  
Author(s):  
Yao Tan ◽  
Ying Xu ◽  
Zhimin Ao
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Computational Study ◽  
Reduction Reaction ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Effective Catalyst

In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations.

Work function regulation of nitrogen-doped carbon nanotubes triggered by metal nanoparticles for efficient electrocatalytic nitrogen fixation

2020 ◽  
Vol 8 (48) ◽  
pp. 26066-26074
Author(s):  
Menglei Yuan ◽  
Yiling Bai ◽  
Jingxian Zhang ◽  
Tongkun Zhao ◽  
Shuwei Li ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Nitrogen Fixation ◽  
Work Function ◽  
Metal Nanoparticles ◽  
Catalyst Surface ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The work function (W) is utilized as an effective descriptor to predict the electrochemical nitrogen reduction reaction (NRR) activity. The lower W value of M@NCNTs promotes the transfer of electrons from the catalyst surface to the adsorbed N2.

Iron-Doped Titanium Dioxide Hollow Nanospheres for Efficient Nitrogen Fixation and Zn-N2 Aqueous Battery

2021 ◽  
Author(s):  
Xian-Wei Lv ◽  
Xiaolu Liu ◽  
Lijiao Gao ◽  
Yuping Liu ◽  
Zhong-Yong Yuan
Keyword(s):  
Titanium Dioxide ◽  
Nitrogen Fixation ◽  
Reduction Reaction ◽  
Hollow Nanospheres ◽  
Nitrogen Reduction ◽  
Bosch Process ◽  
Highly Active ◽  
Aqueous Battery ◽  
Iron Doped ◽  
Doped Titanium Dioxide

Electrochemical nitrogen reduction reaction (NRR) shows great potential for replacing energy-intensive Haber-Bosch process, but requires highly active electrocatalytic centers. Although various catalysts for NRR have been developed recently, the inefficiency...

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