scholarly journals Activation of Phosphorene-like Two-dimensional GeSe for Efficient Electrocatalytic Nitrogen Reduction via States Filtering of Ru

2021 ◽  
Author(s):  
Yongqing Cai ◽  
Zheng Shu
Keyword(s):  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Harsh Conditions ◽  
Nitrogen Bond

Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond. Herein, via first-principles calculation we reveal that a superior...

Boosting electrochemical nitrogen reduction reaction performance of two-dimensional Mo porphyrin monolayers via turning the coordination environment

2021 ◽  
Vol 23 (7) ◽  
pp. 4178-4186
Author(s):  
Shiqiang Liu ◽  
Zhiwen Cheng ◽  
Yawei Liu ◽  
Xiaoping Gao ◽  
Yujia Tan ◽  
...  
Keyword(s):  
Energy Conversion ◽  
Reduction Reaction ◽  
Metal Catalysts ◽  
Two Dimensional ◽  
Coordination Environment ◽  
Nitrogen Reduction ◽  
Reaction Performance ◽  
Conversion Efficiencies

Designing atomically dispersed metal catalysts for the nitrogen reduction reaction (NRR) is an effective approach to achieve better energy conversion efficiencies.

Elongated Heterometal Double-Sites Promote Nitrogen Reduction on Two-Dimensional MM’B7 Monolayers

2021 ◽  
Author(s):  
Changyan Zhu ◽  
Chaoxia Wen ◽  
Cong Wang ◽  
Min Zhang ◽  
Yun Geng ◽  
...  
Keyword(s):  
Reduction Reaction ◽  
Two Dimensional ◽  
Long Distance ◽  
Nitrogen Reduction ◽  
Crucial Step

The efficient activation of the adsorbed N2 is the initial and crucial step in the electrochemical nitrogen reduction reaction (NRR) but remains a long-standing challenge. Attaching long-distance heterometal M and...

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.

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

2021 ◽  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin
Keyword(s):  
Renewable Energy ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Energy Applications ◽  
Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

Surface oxidized two-dimensional antimonene nanosheets for electrochemical ammonia synthesis under ambient conditions

2020 ◽  
Vol 8 (9) ◽  
pp. 4735-4739 ◽  
Author(s):  
Munkhjargal Bat-Erdene ◽  
Guangrui Xu ◽  
Munkhbayar Batmunkh ◽  
Abdulaziz S. R. Bati ◽  
Jessica J. White ◽  
...  
Keyword(s):  
Ammonia Synthesis ◽  
Surface Oxidation ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Ambient Conditions ◽  
Nitrogen Reduction

Few-layer antimonene nanosheets with surface oxidation have been used as an efficient nitrogen reduction reaction electrocatalyst for ammonia synthesis.

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

2017 ◽  
Vol 5 (11) ◽  
pp. 5303-5313 ◽  
Author(s):  
Arup Mahata ◽  
Priyanka Garg ◽  
Kuber Singh Rawat ◽  
Preeti Bhauriyal ◽  
Biswarup Pathak
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Free Standing ◽  
Selective Catalyst ◽  
Platinum Monolayer ◽  
Orr Activity

We report a two-dimensional platinum monolayer (Pt-ML) sheet for oxygen reduction reaction (ORR) activity using first-principles calculations.

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